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 |
|
|
434205 |
2jwh   |
15752 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jwh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 15.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 10.0
_Stereo_assign_list.Model_count 35
_Stereo_assign_list.Total_e_low_states 2.000
_Stereo_assign_list.Total_e_high_states 19.546
_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 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 VAL QG 26 no 97.1 95.6 0.001 0.001 0.000 4 0 no 0.121 0 0
1 10 PRO QB 23 yes 97.1 97.8 0.291 0.297 0.006 6 3 no 0.476 0 0
1 10 PRO QD 19 no 2.9 94.8 0.036 0.038 0.002 7 3 no 0.262 0 0
1 11 VAL QG 28 no 77.1 27.2 0.001 0.002 0.001 3 0 no 0.208 0 0
1 13 GLN QB 24 no 97.1 87.6 0.006 0.007 0.001 5 2 no 0.303 0 0
1 15 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 20 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QB 13 no 48.6 58.4 0.110 0.188 0.078 10 0 no 0.747 0 4
1 24 GLU QG 31 no 37.1 52.7 0.263 0.499 0.236 2 0 no 0.988 0 12
1 25 LYS QG 17 no 22.9 16.6 0.004 0.025 0.021 8 0 no 0.486 0 0
1 26 CYS QB 4 yes 77.1 72.5 0.193 0.267 0.073 22 4 no 0.710 0 3
1 27 LYS QB 18 no 100.0 84.6 0.005 0.006 0.001 8 1 no 0.352 0 0
1 27 LYS QD 37 no 2.9 89.4 0.004 0.004 0.000 1 0 no 0.112 0 0
1 28 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 29 LYS QB 40 yes 91.4 87.2 0.209 0.240 0.031 1 1 no 0.038 0 0
1 29 LYS QD 8 no 37.1 71.0 0.063 0.089 0.026 15 5 no 0.422 0 0
1 29 LYS QE 21 no 71.4 70.1 0.142 0.203 0.061 6 1 yes 1.617 2 6
1 30 GLY QA 6 no 82.9 69.3 0.083 0.120 0.037 17 3 no 0.457 0 0
1 31 GLU QB 2 no 97.1 99.0 4.091 4.133 0.042 26 4 no 0.727 0 3
1 31 GLU QG 35 no 100.0 100.0 0.006 0.006 0.000 2 1 no 0.365 0 0
1 32 LYS QG 15 no 17.1 76.3 0.023 0.030 0.007 9 2 no 0.329 0 0
1 33 ASP QB 10 no 40.0 62.6 0.368 0.587 0.220 11 3 no 0.851 0 19
1 34 CYS QB 3 no 54.3 70.7 0.393 0.556 0.163 23 5 yes 1.310 6 19
1 35 LYS QD 34 no 65.7 4.4 0.004 0.090 0.086 2 1 no 0.864 0 5
1 35 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 37 PRO QD 11 yes 100.0 99.7 0.676 0.677 0.002 11 4 no 0.179 0 0
1 37 PRO QG 16 yes 100.0 100.0 0.141 0.141 0.000 9 4 no 0.005 0 0
1 38 ASP QB 20 no 88.6 1.4 0.000 0.012 0.012 6 0 no 0.318 0 0
1 39 CYS QB 5 no 94.3 97.5 4.886 5.011 0.126 19 5 yes 1.347 2 4
1 40 LYS QB 39 no 5.7 94.3 0.001 0.002 0.000 1 1 no 0.042 0 0
1 41 TRP QB 7 no 100.0 100.0 2.334 2.335 0.001 16 2 no 0.085 0 0
1 42 GLU QG 27 no 5.7 61.1 0.001 0.002 0.001 4 2 no 0.156 0 0
1 43 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 44 GLY QA 12 yes 100.0 100.0 0.792 0.792 0.000 10 0 no 0.033 0 0
1 46 CYS QB 1 no 91.4 75.7 2.343 3.094 0.750 30 4 yes 1.628 7 17
1 47 LYS QB 14 no 91.4 51.0 0.005 0.009 0.005 9 0 no 0.252 0 0
1 47 LYS QD 36 no 40.0 75.0 0.013 0.017 0.004 1 0 no 0.177 0 0
1 47 LYS QG 9 no 100.0 99.2 0.057 0.058 0.000 11 2 no 0.966 0 2
1 48 ASP QB 30 no 82.9 15.4 0.002 0.010 0.008 2 0 no 0.276 0 0
stop_
save_
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