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 |
|
|
513782 |
2lb0   |
17542 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lb0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_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 21
_Stereo_assign_list.Total_e_low_states 0.011
_Stereo_assign_list.Total_e_high_states 19.250
_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 5 LEU QB 7 no 100.0 100.0 0.000 0.000 0.000 11 5 no 0.018 0 0
1 5 LEU QD 3 no 81.0 99.6 0.030 0.030 0.000 15 8 no 0.029 0 0
1 6 PRO QB 22 no 100.0 100.0 0.544 0.544 0.000 5 1 no 0.010 0 0
1 6 PRO QD 2 no 100.0 100.0 1.055 1.055 0.000 16 10 no 0.029 0 0
1 6 PRO QG 26 no 100.0 100.0 0.384 0.384 0.000 4 0 no 0.002 0 0
1 7 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QG 41 no 42.9 98.7 0.006 0.006 0.000 2 0 no 0.018 0 0
1 8 GLY QA 34 no 90.5 100.0 0.619 0.619 0.000 3 0 no 0.000 0 0
1 9 TYR QB 5 no 100.0 100.0 0.199 0.199 0.000 12 6 no 0.009 0 0
1 10 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 24 no 4.8 100.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 11 GLN QB 33 no 100.0 100.0 0.560 0.560 0.000 3 0 no 0.011 0 0
1 11 GLN QE 19 no 42.9 100.0 0.392 0.392 0.000 6 3 no 0.003 0 0
1 11 GLN QG 32 no 90.5 100.0 1.139 1.139 0.000 3 0 no 0.023 0 0
1 12 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 12 ARG QD 14 no 90.5 99.9 0.065 0.065 0.000 7 3 no 0.022 0 0
1 12 ARG QG 17 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 15 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QB 31 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.009 0 0
1 16 GLN QG 30 no 95.2 100.0 0.781 0.781 0.000 3 0 no 0.030 0 0
1 17 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLN QB 12 no 90.5 100.0 0.548 0.548 0.000 9 0 no 0.027 0 0
1 18 GLN QE 44 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0
1 18 GLN QG 20 no 81.0 98.4 0.054 0.055 0.001 5 0 no 0.060 0 0
1 19 VAL QG 4 no 100.0 100.0 0.159 0.159 0.000 13 3 no 0.008 0 0
1 20 TYR QB 16 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 21 PHE QB 18 no 100.0 99.9 0.628 0.629 0.001 6 1 no 0.045 0 0
1 22 LEU QB 13 no 100.0 100.0 1.502 1.502 0.000 8 0 no 0.019 0 0
1 22 LEU QD 1 no 100.0 100.0 2.721 2.722 0.001 20 11 no 0.041 0 0
1 23 HIS QB 6 no 100.0 99.4 0.022 0.022 0.000 11 2 no 0.022 0 0
1 25 GLN QB 29 no 23.8 99.9 0.001 0.001 0.000 3 0 no 0.004 0 0
1 25 GLN QG 15 no 23.8 92.7 0.002 0.002 0.000 6 0 no 0.022 0 0
1 27 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 28 VAL QG 9 no 100.0 99.8 1.064 1.066 0.002 10 3 no 0.053 0 0
1 29 SER QB 11 no 100.0 97.5 0.025 0.025 0.001 10 4 no 0.028 0 0
1 31 TRP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 HIS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASP QB 10 no 66.7 100.0 0.068 0.068 0.000 10 4 no 0.009 0 0
1 34 PRO QB 23 no 100.0 100.0 1.054 1.054 0.000 5 3 no 0.017 0 0
1 34 PRO QD 8 no 95.2 99.9 0.093 0.093 0.000 10 3 no 0.021 0 0
1 34 PRO QG 27 no 57.1 100.0 0.073 0.073 0.000 3 0 no 0.000 0 0
1 35 ARG QB 25 no 100.0 99.9 4.252 4.255 0.002 4 0 no 0.056 0 0
1 35 ARG QG 43 no 100.0 99.9 0.670 0.670 0.000 2 1 no 0.033 0 0
1 36 ILE QG 35 no 100.0 99.9 0.530 0.530 0.001 3 1 no 0.026 0 0
stop_
save_
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