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 |
|
|
538589 |
2lre   |
18358 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lre
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.8
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.5
_Stereo_assign_list.Model_count 17
_Stereo_assign_list.Total_e_low_states 1.296
_Stereo_assign_list.Total_e_high_states 64.921
_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 9 LYS QB 32 no 100.0 0.0 0.000 0.028 0.028 3 0 no 0.269 0 0
1 11 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ILE QG 25 no 100.0 98.7 3.811 3.863 0.052 4 0 no 0.285 0 0
1 19 GLY QA 54 yes 100.0 96.1 0.152 0.158 0.006 1 0 no 0.324 0 0
1 21 VAL QG 8 no 29.4 69.3 0.169 0.244 0.075 6 1 no 0.323 0 0
1 24 CYS QB 24 no 23.5 99.7 0.053 0.053 0.000 4 0 no 0.035 0 0
1 25 GLY QA 12 no 100.0 94.6 0.014 0.014 0.001 5 0 no 0.074 0 0
1 26 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QD 6 no 100.0 99.6 13.856 13.906 0.049 9 1 no 0.327 0 0
1 32 VAL QG 4 no 94.1 95.8 1.915 1.999 0.083 12 2 no 0.324 0 0
1 33 LEU QD 34 no 11.8 98.9 0.038 0.038 0.000 3 1 no 0.000 0 0
1 36 LEU QD 2 no 100.0 99.8 6.714 6.730 0.016 14 5 no 0.322 0 0
1 37 LYS QB 47 no 76.5 3.2 0.000 0.011 0.011 2 0 no 0.263 0 0
1 37 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 CYS QB 50 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.092 0 0
1 46 PHE QB 57 no 100.0 100.0 0.003 0.003 0.000 1 1 no 0.236 0 0
1 47 CYS QB 30 no 88.2 94.2 0.170 0.180 0.010 4 2 no 0.302 0 0
1 48 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 HIS QB 43 no 94.1 99.1 0.003 0.003 0.000 2 0 no 0.153 0 0
1 54 VAL QG 29 no 94.1 91.7 2.794 3.048 0.254 4 2 yes 1.594 1 2
1 55 CYS QB 22 no 11.8 50.8 0.005 0.010 0.005 4 0 no 0.226 0 0
1 57 ASP QB 21 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.118 0 0
1 58 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 LEU QD 52 no 5.9 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 60 LEU QB 42 no 64.7 68.0 0.052 0.076 0.024 2 0 no 0.425 0 0
1 60 LEU QD 20 no 76.5 99.7 1.135 1.139 0.004 4 0 no 0.151 0 0
1 61 CYS QB 10 no 88.2 94.2 0.733 0.778 0.045 6 2 no 0.320 0 0
2 9 LYS QB 31 no 100.0 0.0 0.000 0.037 0.037 3 0 no 0.280 0 0
2 11 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 17 ILE QG 18 no 100.0 98.9 3.779 3.823 0.044 4 0 no 0.279 0 0
2 21 VAL QG 7 no 29.4 78.1 0.279 0.357 0.078 6 1 no 0.322 0 0
2 24 CYS QB 17 no 29.4 94.2 0.023 0.024 0.001 4 0 no 0.097 0 0
2 25 GLY QA 11 no 94.1 92.2 0.009 0.010 0.001 5 0 no 0.080 0 0
2 26 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 27 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 LEU QD 5 no 100.0 99.7 12.850 12.893 0.043 9 1 no 0.242 0 0
2 30 PRO QD 56 no 76.5 74.8 0.654 0.875 0.221 1 1 yes 1.226 1 1
2 32 VAL QG 3 no 94.1 96.5 1.969 2.041 0.072 12 2 no 0.313 0 0
2 33 LEU QD 33 no 11.8 99.5 0.076 0.076 0.000 3 1 no 0.056 0 0
2 36 LEU QD 1 no 100.0 99.9 9.107 9.118 0.011 14 5 no 0.267 0 0
2 37 LYS QB 40 no 41.2 93.7 0.015 0.016 0.001 2 0 no 0.131 0 0
2 37 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
2 42 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.053 0 0
2 46 PHE QB 55 no 100.0 100.0 0.002 0.002 0.000 1 1 no 0.194 0 0
2 47 CYS QB 28 no 88.2 94.2 0.147 0.156 0.009 4 2 no 0.239 0 0
2 48 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 50 HIS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 52 HIS QB 36 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.194 0 0
2 54 VAL QG 27 no 82.4 98.9 1.285 1.298 0.014 4 1 no 0.229 0 0
2 55 CYS QB 15 no 88.2 40.8 0.002 0.004 0.003 4 0 no 0.216 0 0
2 57 ASP QB 14 no 5.9 9.9 0.001 0.009 0.008 4 0 no 0.157 0 0
2 58 LEU QD 51 no 5.9 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 60 LEU QB 35 no 58.8 44.1 0.026 0.059 0.033 2 0 no 0.394 0 0
2 60 LEU QD 13 no 64.7 99.5 0.933 0.938 0.004 4 0 no 0.155 0 0
2 61 CYS QB 9 no 100.0 94.6 0.841 0.889 0.048 6 2 no 0.297 0 0
stop_
save_
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