NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
625870 |
5xa6   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5xa6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.986
_Stereo_assign_list.Total_e_high_states 92.203
_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 1 GLY QA 7 no 90.0 100.0 0.510 0.510 0.000 9 0 no 0.040 0 0
1 2 PHE QB 3 no 95.0 99.9 0.610 0.611 0.001 12 0 no 0.049 0 0
1 2 PHE QD 45 no 95.0 100.0 4.571 4.571 0.000 1 0 no 0.023 0 0
1 2 PHE QE 35 no 100.0 63.2 20.513 32.462 11.950 3 0 yes 6.143 23 32
1 3 GLY QA 19 no 100.0 86.6 0.051 0.059 0.008 6 0 no 0.186 0 0
1 5 PRO QB 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 PHE QB 20 no 65.0 100.0 0.538 0.538 0.000 6 1 no 0.029 0 0
1 6 PHE QD 44 no 100.0 100.0 4.588 4.588 0.000 1 0 no 0.041 0 0
1 6 PHE QE 43 no 95.0 100.0 2.101 2.101 0.000 1 0 no 0.000 0 0
1 7 ASN QB 46 no 50.0 100.0 0.092 0.092 0.000 1 1 no 0.021 0 0
1 8 GLN QB 31 no 100.0 100.0 0.829 0.829 0.000 4 0 no 0.021 0 0
1 9 GLY QA 6 no 100.0 100.0 0.005 0.005 0.000 10 0 no 0.160 0 0
1 10 LYS QB 12 no 100.0 99.5 0.912 0.917 0.005 8 2 no 0.120 0 0
1 10 LYS QD 42 no 30.0 100.0 0.045 0.045 0.000 2 0 no 0.000 0 0
1 10 LYS QG 32 no 65.0 95.0 0.089 0.093 0.005 4 2 no 0.120 0 0
1 13 ARG QG 18 no 45.0 97.0 0.021 0.022 0.001 6 0 no 0.092 0 0
1 14 HIS QB 17 no 25.0 94.4 0.003 0.004 0.000 6 0 no 0.027 0 0
1 15 CYS QB 21 no 90.0 93.6 0.032 0.034 0.002 6 4 no 0.146 0 0
1 16 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 SER QB 30 no 55.0 100.0 0.076 0.076 0.000 4 0 no 0.003 0 0
1 19 ARG QB 34 no 90.0 90.0 0.001 0.001 0.000 3 0 no 0.073 0 0
1 20 ARG QB 2 no 100.0 99.6 0.547 0.550 0.002 12 0 no 0.086 0 0
1 20 ARG QG 13 no 20.0 99.5 0.083 0.084 0.000 7 0 no 0.056 0 0
1 21 ARG QB 1 no 100.0 100.0 2.850 2.851 0.001 17 10 no 0.060 0 0
1 21 ARG QG 40 no 20.0 95.6 0.026 0.027 0.001 2 0 no 0.153 0 0
1 22 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLY QA 9 no 5.0 85.2 0.013 0.016 0.002 8 0 no 0.083 0 0
1 24 TYR QB 28 no 25.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 25 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 27 GLY QA 16 no 75.0 100.0 0.256 0.256 0.000 6 0 no 0.020 0 0
1 28 PHE QB 33 no 100.0 100.0 1.329 1.329 0.000 3 0 no 0.004 0 0
1 28 PHE QD 39 no 100.0 100.0 20.077 20.077 0.000 2 0 no 0.012 0 0
1 29 LEU QD 15 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.113 0 0
1 30 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLN QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 34 VAL QG 22 no 95.0 96.3 0.051 0.053 0.002 5 0 no 0.174 0 0
1 35 CYS QB 8 no 100.0 99.1 0.248 0.250 0.002 9 4 no 0.083 0 0
1 36 TYR QB 4 no 80.0 79.5 0.001 0.001 0.000 12 4 no 0.035 0 0
1 36 TYR QD 5 no 100.0 100.0 8.384 8.384 0.000 11 4 no 0.039 0 0
1 36 TYR QE 25 no 100.0 100.0 9.636 9.636 0.000 4 0 no 0.026 0 0
1 37 ARG QB 24 no 100.0 99.9 0.436 0.437 0.000 4 0 no 0.070 0 0
1 37 ARG QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 37 ARG QG 11 no 100.0 99.8 0.689 0.690 0.001 8 2 no 0.056 0 0
1 38 LYS QB 23 no 70.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
stop_
save_
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