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 |
|
|
414519 |
2ctj   |
11135 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ctj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_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 0.007
_Stereo_assign_list.Total_e_high_states 187.575
_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 9 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 13 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 15 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 20 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 21 VAL QG 7 no 100.0 100.0 8.845 8.845 0.000 28 7 no 0.014 0 0
1 22 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.007 0 0
1 24 PRO QB 22 no 100.0 100.0 1.776 1.776 0.000 14 2 no 0.058 0 0
1 24 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 24 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 26 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.055 0 0
1 27 LEU QB 14 no 100.0 100.0 0.393 0.393 0.000 18 5 no 0.002 0 0
1 27 LEU QD 3 no 100.0 100.0 11.444 11.444 0.000 36 20 no 0.055 0 0
1 28 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 15 no 100.0 100.0 0.991 0.991 0.000 17 6 no 0.003 0 0
1 31 LEU QD 5 no 100.0 100.0 11.352 11.352 0.000 32 8 no 0.016 0 0
1 32 ILE QG 40 no 100.0 100.0 0.565 0.565 0.000 9 0 no 0.000 0 0
1 33 GLY QA 34 no 100.0 100.0 1.381 1.381 0.000 12 4 no 0.014 0 0
1 35 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 37 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 38 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 39 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.001 0 0
1 40 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 42 ILE QG 21 no 100.0 100.0 1.244 1.244 0.000 14 2 no 0.000 0 0
1 43 MET QB 35 no 100.0 100.0 1.844 1.844 0.000 11 2 no 0.009 0 0
1 43 MET QG 11 no 100.0 100.0 1.192 1.192 0.000 21 3 no 0.003 0 0
1 44 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QG 43 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.106 0 0
1 46 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.054 0 0
1 49 VAL QG 1 no 100.0 100.0 23.274 23.274 0.000 44 20 no 0.054 0 0
1 51 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 HIS QB 27 no 100.0 100.0 0.625 0.625 0.000 13 4 no 0.046 0 0
1 54 PRO QB 41 no 100.0 100.0 0.166 0.166 0.000 9 3 no 0.008 0 0
1 54 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 54 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 55 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QG 51 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.130 0 0
1 60 SER QB 28 no 100.0 100.0 0.765 0.765 0.000 13 5 no 0.005 0 0
1 61 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 63 VAL QG 2 no 100.0 100.0 14.951 14.951 0.000 41 11 no 0.008 0 0
1 64 VAL QG 8 no 100.0 100.0 28.269 28.269 0.000 27 9 no 0.030 0 0
1 65 ILE QG 18 no 100.0 100.0 0.905 0.905 0.000 15 3 no 0.015 0 0
1 66 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.003 0 0
1 66 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.018 0 0
1 66 ARG QG 13 no 100.0 100.0 1.671 1.671 0.000 18 3 no 0.019 0 0
1 67 GLY QA 9 no 100.0 100.0 1.756 1.756 0.000 23 7 no 0.009 0 0
1 68 PRO QB 62 no 100.0 100.0 0.712 0.712 0.000 5 0 no 0.000 0 0
1 68 PRO QD 33 no 100.0 100.0 1.648 1.648 0.000 12 4 no 0.000 0 0
1 68 PRO QG 63 no 100.0 100.0 2.124 2.124 0.000 5 1 no 0.000 0 0
1 70 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.049 0 0
1 72 VAL QG 4 no 100.0 100.0 20.870 20.870 0.000 33 4 no 0.008 0 0
1 74 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LYS QB 25 no 100.0 100.0 0.836 0.836 0.000 13 1 no 0.047 0 0
1 76 LYS QE 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 77 LYS QB 39 no 100.0 100.0 1.258 1.258 0.000 9 0 no 0.034 0 0
1 77 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 78 GLN QB 16 no 100.0 100.0 0.789 0.789 0.000 16 2 no 0.021 0 0
1 78 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLN QG 24 no 100.0 100.0 1.089 1.089 0.000 13 1 no 0.001 0 0
1 79 LEU QB 23 no 100.0 100.0 1.409 1.409 0.000 14 5 no 0.011 0 0
1 79 LEU QD 6 no 100.0 100.0 7.207 7.207 0.000 29 10 no 0.034 0 0
1 80 LEU QB 29 no 100.0 100.0 2.302 2.302 0.000 13 6 no 0.023 0 0
1 80 LEU QD 10 no 100.0 100.0 12.180 12.180 0.000 22 7 no 0.008 0 0
1 81 HIS QB 26 no 100.0 100.0 2.874 2.874 0.000 13 3 no 0.044 0 0
1 82 LEU QB 19 no 100.0 100.0 1.742 1.742 0.000 15 8 no 0.035 0 0
1 82 LEU QD 12 no 100.0 100.0 17.119 17.119 0.000 21 10 no 0.014 0 0
1 84 GLU QG 49 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.110 0 0
1 85 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 86 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 86 LYS QD 84 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.100 0 0
1 86 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 87 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 89 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 89 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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