NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469780 |
2ain   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ain
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_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 0.059
_Stereo_assign_list.Total_e_high_states 2.105
_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 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 4 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLU QB 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 5 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 6 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 7 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 9 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 13 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 13 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 14 GLN QE 35 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.151 0 0
1 15 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 17 MET QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.067 0 0
1 19 LEU QD 39 no 100.0 100.0 2.046 2.046 0.000 5 0 no 0.000 0 0
1 21 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 22 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.001 0 0
1 25 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 25 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLY QA 8 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.060 0 0
1 28 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLN QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 GLN QE 14 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.139 0 0
1 29 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QB 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 32 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLY QA 7 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.009 0 0
1 34 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.024 0 0
1 37 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 37 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 39 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.012 0 0
1 40 VAL QG 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.145 0 0
1 42 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 43 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 51 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASP QB 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 56 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 56 GLN QE 1 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.017 0 0
1 57 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 59 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 60 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QB 29 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 64 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 65 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 VAL QG 6 no 0.0 0.0 0.000 0.005 0.005 12 4 no 0.099 0 0
1 67 GLY QA 5 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.034 0 0
1 68 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 SER QB 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 70 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 70 GLN QG 17 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.065 0 0
1 71 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ARG QD 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 75 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 76 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 MET QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 MET QG 2 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.036 0 0
1 79 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 83 VAL QG 10 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.169 0 0
1 86 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 86 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLU QB 9 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.086 0 0
1 87 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 90 LYS QE 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 91 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 91 GLN QE 22 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 92 GLY QA 40 no 0.0 0.0 0.000 0.034 0.034 4 0 no 0.249 0 0
2 6 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
stop_
save_
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