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 |
|
|
523871 |
2kpn   |
16561 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kpn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_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 0.027
_Stereo_assign_list.Total_e_high_states 201.097
_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 8 ASP QB 30 no 80.0 99.6 0.147 0.147 0.001 12 0 no 0.081 0 0
1 9 LEU QB 50 no 100.0 100.0 0.379 0.379 0.000 9 4 no 0.000 0 0
1 9 LEU QD 19 no 100.0 100.0 6.370 6.371 0.001 17 4 no 0.101 0 0
1 10 GLU QB 44 no 95.0 99.9 0.799 0.800 0.001 10 4 no 0.101 0 0
1 10 GLU QG 46 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.074 0 0
1 11 PRO QB 36 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.002 0 0
1 11 PRO QD 16 no 85.0 99.8 0.357 0.358 0.001 20 8 no 0.089 0 0
1 11 PRO QG 24 no 100.0 100.0 0.808 0.808 0.000 16 9 no 0.032 0 0
1 12 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QB 23 no 100.0 99.9 0.322 0.322 0.000 16 6 no 0.053 0 0
1 13 LEU QD 1 no 100.0 100.0 19.709 19.710 0.000 44 9 no 0.064 0 0
1 15 VAL QG 3 no 100.0 100.0 19.086 19.086 0.000 42 19 no 0.033 0 0
1 16 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 16 PRO QD 21 no 100.0 97.3 0.110 0.113 0.003 17 10 no 0.088 0 0
1 16 PRO QG 49 no 100.0 100.0 2.759 2.759 0.000 9 4 no 0.028 0 0
1 17 VAL QG 48 no 100.0 100.0 1.099 1.099 0.000 9 1 no 0.000 0 0
1 18 GLY QA 43 no 100.0 99.9 0.249 0.249 0.000 10 4 no 0.040 0 0
1 21 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 22 HIS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 VAL QG 11 no 100.0 100.0 14.605 14.606 0.000 29 2 no 0.054 0 0
1 25 ASP QB 56 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.040 0 0
1 27 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 28 VAL QG 12 no 100.0 100.0 20.716 20.719 0.003 24 4 no 0.137 0 0
1 29 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.026 0 0
1 29 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 29 PRO QG 27 no 80.0 100.0 0.422 0.422 0.000 14 6 no 0.032 0 0
1 30 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 30 MET QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 33 VAL QG 9 no 100.0 100.0 7.797 7.797 0.000 32 9 no 0.033 0 0
1 34 LEU QB 25 no 55.0 99.6 0.229 0.230 0.001 15 5 no 0.069 0 0
1 34 LEU QD 35 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.062 0 0
1 36 ILE QG 60 no 100.0 100.0 1.317 1.317 0.000 7 0 no 0.000 0 0
1 37 ASP QB 15 no 100.0 99.9 0.387 0.387 0.000 20 7 no 0.052 0 0
1 38 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.028 0 0
1 41 GLY QA 73 no 100.0 100.0 0.094 0.094 0.000 6 4 no 0.000 0 0
1 42 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 43 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 43 LEU QD 6 no 100.0 100.0 8.232 8.234 0.002 37 13 no 0.075 0 0
1 45 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QB 61 no 100.0 100.0 0.863 0.863 0.000 7 1 no 0.000 0 0
1 46 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.030 0 0
1 47 ILE QG 31 no 100.0 100.0 0.350 0.350 0.000 12 1 no 0.000 0 0
1 48 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 LYS QG 67 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.153 0 0
1 49 VAL QG 10 no 100.0 100.0 6.352 6.352 0.000 31 8 no 0.033 0 0
1 50 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.054 0 0
1 51 GLY QA 62 no 100.0 100.0 1.319 1.320 0.000 7 2 no 0.027 0 0
1 52 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 VAL QG 8 no 100.0 100.0 11.529 11.529 0.000 33 9 no 0.026 0 0
1 54 ASP QB 34 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.075 0 0
1 57 LYS QB 33 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.075 0 0
1 57 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 62 VAL QG 32 no 100.0 100.0 7.359 7.359 0.000 12 2 no 0.068 0 0
1 63 LEU QB 26 no 70.0 100.0 0.078 0.078 0.000 15 7 no 0.000 0 0
1 63 LEU QD 2 no 100.0 100.0 13.848 13.849 0.000 44 19 no 0.027 0 0
1 65 TYR QB 22 no 70.0 100.0 0.017 0.017 0.000 16 6 no 0.000 0 0
1 67 VAL QG 7 no 100.0 100.0 9.784 9.784 0.000 36 10 no 0.000 0 0
1 69 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.057 0 0
1 71 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLY QA 87 no 95.0 100.0 0.658 0.658 0.000 3 0 no 0.006 0 0
1 74 GLU QB 47 no 100.0 99.9 0.143 0.143 0.000 9 0 no 0.039 0 0
1 74 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 75 VAL QG 13 no 0.0 0.0 0.000 0.000 0.000 24 12 no 0.056 0 0
1 78 LYS QB 18 no 100.0 100.0 0.396 0.396 0.000 17 2 no 0.000 0 0
1 78 LYS QG 28 no 100.0 100.0 0.130 0.130 0.000 12 0 no 0.000 0 0
1 79 GLN QB 20 no 100.0 99.9 2.965 2.967 0.003 17 9 no 0.088 0 0
1 79 GLN QE 14 no 75.0 99.3 0.082 0.083 0.001 24 17 no 0.067 0 0
1 79 GLN QG 37 no 100.0 100.0 0.543 0.543 0.000 11 5 no 0.000 0 0
1 81 VAL QG 4 no 100.0 100.0 15.827 15.827 0.000 39 12 no 0.000 0 0
1 83 VAL QG 5 no 100.0 100.0 14.363 14.363 0.000 37 3 no 0.000 0 0
1 84 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 85 VAL QG 17 no 100.0 100.0 8.469 8.471 0.002 18 1 no 0.071 0 0
1 86 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 87 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 90 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 96 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 97 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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