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 |
|
|
449305 |
2oqs   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2oqs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_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 30
_Stereo_assign_list.Total_e_low_states 0.121
_Stereo_assign_list.Total_e_high_states 48.811
_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 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 GLU QG 73 no 16.7 98.2 0.009 0.009 0.000 1 0 no 0.041 0 0
1 4 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 8 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 9 PRO QB 31 no 100.0 100.0 0.775 0.775 0.000 6 4 no 0.030 0 0
1 9 PRO QD 19 no 100.0 100.0 0.833 0.833 0.000 9 8 no 0.030 0 0
1 10 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 GLY QA 18 no 90.0 99.9 0.186 0.186 0.000 9 0 no 0.032 0 0
1 12 LEU QD 67 no 36.7 99.9 0.023 0.023 0.000 2 0 no 0.016 0 0
1 13 GLY QA 3 no 100.0 0.0 0.000 0.001 0.001 15 0 no 0.093 0 0
1 14 PHE QB 4 no 100.0 100.0 0.016 0.016 0.000 14 2 no 0.000 0 0
1 15 SER QB 11 no 100.0 99.3 0.007 0.007 0.000 12 2 no 0.184 0 0
1 16 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 16 no 100.0 99.7 1.807 1.812 0.005 10 2 no 0.106 0 0
1 20 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 ASN QB 37 no 20.0 30.6 0.011 0.035 0.024 5 4 no 0.240 0 0
1 23 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 23 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 24 HIS QB 10 no 100.0 94.4 0.111 0.118 0.007 12 2 no 0.093 0 0
1 26 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.080 0 0
1 27 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ASP QB 28 no 3.3 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 29 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 SER QB 9 no 56.7 98.6 0.019 0.020 0.000 12 0 no 0.066 0 0
1 31 ILE QG 61 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.066 0 0
1 32 TYR QB 5 no 100.0 100.0 0.387 0.387 0.000 13 0 no 0.000 0 0
1 33 VAL QG 8 no 100.0 100.0 0.188 0.188 0.000 12 0 no 0.005 0 0
1 38 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 39 GLY QA 45 no 100.0 100.0 1.029 1.029 0.000 4 0 no 0.029 0 0
1 40 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QG 60 no 56.7 99.9 0.009 0.009 0.000 2 0 no 0.014 0 0
1 45 ASP QB 14 no 100.0 100.0 0.049 0.049 0.000 11 0 no 0.015 0 0
1 48 LEU QD 2 no 100.0 99.9 3.816 3.821 0.005 23 4 no 0.098 0 0
1 49 GLN QB 35 no 100.0 96.2 0.064 0.066 0.003 5 0 no 0.096 0 0
1 49 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 GLN QG 30 no 100.0 100.0 0.339 0.339 0.000 6 2 no 0.000 0 0
1 51 GLY QA 22 no 100.0 98.9 0.536 0.542 0.006 7 0 no 0.124 0 0
1 52 ASP QB 21 no 100.0 98.8 0.618 0.626 0.008 8 4 no 0.098 0 0
1 54 LEU QB 34 no 100.0 99.9 0.002 0.002 0.000 5 0 no 0.106 0 0
1 54 LEU QD 33 no 100.0 100.0 3.373 3.373 0.000 5 0 no 0.003 0 0
1 58 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 58 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 VAL QG 7 no 96.7 87.4 0.001 0.001 0.000 12 0 no 0.043 0 0
1 61 CYS QB 27 no 50.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 62 LEU QB 52 no 100.0 100.0 0.006 0.006 0.000 3 0 no 0.129 0 0
1 62 LEU QD 17 no 100.0 99.7 0.114 0.114 0.000 9 0 no 0.055 0 0
1 64 GLU QB 59 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.181 0 0
1 65 VAL QG 43 no 100.0 100.0 1.351 1.352 0.000 4 0 no 0.029 0 0
1 67 HIS QB 12 no 100.0 89.7 0.245 0.273 0.028 12 4 no 0.240 0 0
1 69 GLU QB 26 no 60.0 97.2 0.015 0.016 0.000 6 0 no 0.061 0 0
1 71 VAL QG 6 no 100.0 100.0 1.192 1.192 0.001 12 0 no 0.035 0 0
1 74 LEU QD 23 no 100.0 99.8 1.641 1.645 0.003 7 2 no 0.145 0 0
1 76 ASN QB 42 no 3.3 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 PHE QB 13 no 96.7 100.0 0.139 0.139 0.000 11 0 no 0.000 0 0
1 81 VAL QG 41 no 90.0 100.0 1.400 1.401 0.000 4 0 no 0.059 0 0
1 82 TYR QB 15 no 100.0 99.6 2.294 2.304 0.009 10 0 no 0.091 0 0
1 83 LEU QB 32 no 23.3 100.0 0.020 0.020 0.000 5 0 no 0.000 0 0
1 83 LEU QD 51 no 20.0 86.4 0.006 0.007 0.001 3 0 no 0.057 0 0
1 84 LYS QB 57 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 84 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 85 VAL QG 20 no 96.7 99.2 1.048 1.056 0.008 8 2 no 0.144 0 0
1 87 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 PRO QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 PRO QD 39 no 6.7 99.2 0.000 0.000 0.000 4 0 no 0.006 0 0
2 3 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 GLU QG 38 no 100.0 98.1 0.000 0.000 0.000 4 0 no 0.022 0 0
2 5 GLN QB 36 no 100.0 99.9 0.871 0.872 0.001 5 1 no 0.058 0 0
2 5 GLN QG 25 no 20.0 91.6 0.001 0.001 0.000 6 0 no 0.037 0 0
2 6 VAL QG 1 no 100.0 100.0 24.133 24.136 0.003 36 5 no 0.060 0 0
stop_
save_
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