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 |
|
|
433290 |
2ju4   |
15430 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ju4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_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 100
_Stereo_assign_list.Total_e_low_states 0.013
_Stereo_assign_list.Total_e_high_states 1.945
_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 60 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 3 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 LYS QE 93 no 48.0 100.0 0.292 0.292 0.000 1 0 no 0.038 0 0
1 7 LYS QG 58 no 2.0 76.7 0.000 0.001 0.000 2 0 no 0.109 0 0
1 9 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 ARG QG 35 no 5.0 65.4 0.000 0.001 0.000 3 0 no 0.155 0 0
1 12 SER QB 34 no 38.0 99.8 0.066 0.066 0.000 3 0 no 0.082 0 0
1 15 ARG QB 57 no 24.0 99.6 0.030 0.030 0.000 2 0 no 0.069 0 0
1 15 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 MET QB 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 20 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 23 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QD 54 no 60.0 99.5 0.292 0.293 0.001 2 0 no 0.258 0 0
1 25 LYS QE 97 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 25 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 26 GLY QA 15 no 29.0 89.0 0.030 0.034 0.004 4 2 no 0.209 0 0
1 27 PRO QD 61 no 15.0 90.9 0.037 0.041 0.004 2 2 no 0.209 0 0
1 29 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 LYS QD 81 no 48.0 99.6 0.228 0.229 0.001 1 0 no 0.144 0 0
1 31 LYS QG 53 no 1.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QG 51 no 2.0 94.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 33 ARG QB 80 no 11.0 87.6 0.001 0.001 0.000 1 0 no 0.082 0 0
1 33 ARG QG 79 no 30.0 99.4 0.039 0.039 0.000 1 0 no 0.102 0 0
1 34 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 GLN QG 77 no 6.0 98.2 0.000 0.001 0.000 1 0 no 0.030 0 0
1 36 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 ARG QD 75 no 15.0 99.9 0.033 0.033 0.000 1 0 no 0.061 0 0
1 36 ARG QG 50 no 16.0 96.9 0.004 0.004 0.000 2 0 no 0.099 0 0
1 37 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 LYS QD 72 no 23.0 99.9 0.091 0.091 0.000 1 0 no 0.058 0 0
1 39 LYS QE 71 no 38.0 100.0 0.226 0.226 0.000 1 0 no 0.036 0 0
1 39 LYS QG 32 no 7.0 92.6 0.001 0.001 0.000 3 0 no 0.077 0 0
1 40 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 41 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 LYS QD 69 no 38.0 99.8 0.146 0.146 0.000 1 0 no 0.112 0 0
1 41 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 LYS QB 30 no 21.0 98.5 0.020 0.021 0.000 3 0 no 0.097 0 0
1 45 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 LYS QG 49 no 6.0 98.4 0.002 0.002 0.000 2 0 no 0.047 0 0
1 46 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 48 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASP QB 7 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 53 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ILE QG 28 no 1.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 55 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 56 GLY QA 26 no 6.0 99.4 0.004 0.004 0.000 3 0 no 0.038 0 0
1 57 MET QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLU QB 6 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 58 GLU QG 42 no 2.0 99.4 0.000 0.000 0.000 2 0 no 0.011 0 0
1 59 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 GLY QA 41 no 11.0 98.2 0.035 0.036 0.001 2 0 no 0.140 0 0
1 63 ASP QB 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ILE QG 25 no 14.0 99.4 0.005 0.005 0.000 3 0 no 0.041 0 0
1 66 VAL QG 5 no 65.0 100.0 0.157 0.157 0.000 5 0 no 0.000 0 0
1 67 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 69 PRO QB 3 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 69 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 69 PRO QG 13 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 70 TRP QB 4 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 71 GLU QB 2 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 GLU QG 23 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.081 0 0
1 74 ASN QB 12 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 74 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 75 HIS QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLU QG 39 no 2.0 99.5 0.000 0.000 0.000 2 0 no 0.014 0 0
1 78 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 78 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 HIS QB 21 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 80 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 80 GLU QG 19 no 3.0 73.7 0.000 0.000 0.000 3 0 no 0.065 0 0
1 81 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 81 LEU QD 9 no 34.0 100.0 0.088 0.088 0.000 4 0 no 0.000 0 0
1 83 GLN QB 17 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 83 GLN QG 16 no 1.0 35.9 0.000 0.000 0.000 3 0 no 0.055 0 0
1 84 TYR QB 1 no 30.0 99.5 0.104 0.104 0.000 7 0 no 0.108 0 0
1 85 GLY QA 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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