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 |
|
|
443843 |
2kfv   |
16189 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kfv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 8.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 6.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 23.160
_Stereo_assign_list.Total_e_high_states 100.079
_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 24 VAL QG 30 no 100.0 0.0 0.000 0.163 0.163 12 6 no 0.286 0 0
1 25 PRO QB 76 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.128 0 0
1 25 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 26 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ARG QB 39 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.195 0 0
1 27 ARG QD 87 no 0.0 0.0 0.000 0.010 0.010 2 0 no 0.291 0 0
1 27 ARG QG 57 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.275 0 0
1 29 TRP QB 7 no 100.0 99.9 0.472 0.473 0.000 21 8 no 0.063 0 0
1 31 VAL QG 21 no 100.0 99.9 1.224 1.226 0.001 15 4 no 0.115 0 0
1 32 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLN QB 13 no 100.0 100.0 0.353 0.353 0.000 17 4 no 0.008 0 0
1 34 LEU QB 25 no 100.0 99.6 0.020 0.020 0.000 13 4 no 0.028 0 0
1 34 LEU QD 1 no 100.0 99.6 9.281 9.318 0.037 48 22 no 0.178 0 0
1 35 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 SER QB 41 no 15.0 100.0 0.001 0.001 0.000 9 0 no 0.000 0 0
1 37 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QD 45 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.117 0 0
1 40 PRO QB 27 no 45.0 99.7 0.155 0.156 0.000 12 0 no 0.056 0 0
1 40 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 41 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 42 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 14 1 no 0.000 0 0
1 46 LYS QB 24 no 100.0 99.9 0.465 0.466 0.000 13 1 no 0.083 0 0
1 46 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 PHE QB 35 no 100.0 100.0 0.158 0.158 0.000 10 0 no 0.000 0 0
1 47 PHE QD 34 yes 100.0 97.8 1.360 1.391 0.031 10 0 no 0.289 0 0
1 48 LEU QB 16 no 100.0 100.0 1.872 1.872 0.000 16 4 no 0.012 0 0
1 48 LEU QD 11 no 100.0 0.0 0.000 0.718 0.718 18 6 no 0.830 0 2
1 49 GLN QB 18 no 100.0 99.5 1.104 1.110 0.005 16 5 no 0.185 0 0
1 49 GLN QE 6 no 100.0 99.9 0.430 0.431 0.001 22 8 no 0.095 0 0
1 49 GLN QG 15 no 30.0 96.6 0.005 0.005 0.000 16 3 no 0.061 0 0
1 50 GLU QB 43 no 100.0 99.9 0.824 0.825 0.001 8 1 no 0.091 0 0
1 50 GLU QG 53 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.118 0 0
1 51 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLY QA 5 no 65.0 100.0 0.391 0.391 0.000 23 8 no 0.022 0 0
1 53 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PHE QB 20 no 100.0 99.9 0.546 0.547 0.001 15 1 no 0.103 0 0
1 56 PHE QD 17 no 100.0 100.0 23.629 23.631 0.002 16 5 no 0.095 0 0
1 57 LEU QB 3 no 100.0 100.0 0.491 0.491 0.000 23 4 no 0.013 0 0
1 59 GLU QB 58 no 95.0 99.9 1.420 1.422 0.002 6 1 no 0.095 0 0
1 59 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 61 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 4 no 100.0 100.0 1.916 1.916 0.000 23 8 no 0.060 0 0
1 62 LEU QD 9 no 100.0 0.0 0.000 0.001 0.001 20 8 no 0.075 0 0
1 63 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 65 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ILE QG 14 no 100.0 96.6 0.342 0.354 0.012 17 5 no 0.218 0 0
1 67 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0
1 71 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 ASN QB 66 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.158 0 0
1 75 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 75 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 75 LYS QG 40 no 65.0 100.0 1.480 1.481 0.000 9 0 no 0.065 0 0
1 77 HIS QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 LEU QD 8 no 100.0 0.0 0.000 0.005 0.005 20 0 no 0.209 0 0
1 79 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 82 TYR QB 10 no 75.0 65.9 0.104 0.158 0.054 18 4 no 0.205 0 0
1 82 TYR QD 19 yes 75.0 65.7 6.905 10.512 3.607 16 9 yes 2.227 12 18
1 82 TYR QE 26 yes 75.0 63.2 5.797 9.180 3.383 13 5 yes 2.908 14 27
1 83 ASN QB 42 no 100.0 99.9 1.934 1.936 0.003 9 2 no 0.135 0 0
1 83 ASN QD 28 no 100.0 99.6 2.361 2.369 0.008 12 3 no 0.214 0 0
1 84 HIS QB 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.124 0 0
1 85 LEU QB 32 no 100.0 0.0 0.000 0.238 0.238 12 8 no 0.000 0 0
1 85 LEU QD 2 no 10.0 0.0 0.000 4.249 4.249 30 16 yes 2.447 7 12
1 86 PHE QB 63 no 100.0 99.6 1.769 1.776 0.007 5 0 no 0.126 0 0
1 86 PHE QD 12 yes 85.0 82.6 1.375 1.665 0.290 18 8 yes 1.121 3 4
1 86 PHE QE 31 yes 100.0 39.1 1.793 4.585 2.793 12 8 no 0.342 0 0
1 87 GLU QB 23 no 100.0 100.0 0.367 0.367 0.000 14 2 no 0.000 0 0
1 87 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ARG QD 44 no 100.0 0.0 0.000 0.025 0.025 8 2 no 0.318 0 0
1 90 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 91 PHE QD 37 yes 80.0 35.7 1.731 4.843 3.112 10 2 yes 3.562 11 18
1 91 PHE QE 29 yes 80.0 52.5 4.842 9.219 4.377 12 4 yes 3.889 17 24
stop_
save_
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