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 |
|
|
597543 |
2n50   |
25688 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n50
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.4
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.020
_Stereo_assign_list.Total_e_high_states 157.181
_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 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 3 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 4 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 7 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 9 LYS QB 9 no 100.0 100.0 2.409 2.409 0.000 18 2 no 0.000 0 0
1 10 VAL QG 2 no 100.0 100.0 8.307 8.310 0.003 26 5 no 0.117 0 0
1 12 LYS QB 19 no 100.0 100.0 1.717 1.717 0.000 12 0 no 0.000 0 0
1 13 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ILE QG 34 no 100.0 99.9 2.621 2.623 0.003 7 1 no 0.117 0 0
1 15 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 ASN QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 18 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 19 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ILE QG 21 no 100.0 100.0 2.800 2.800 0.000 12 1 no 0.015 0 0
1 24 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 25 VAL QG 13 no 100.0 100.0 0.312 0.312 0.000 15 0 no 0.000 0 0
1 28 GLN QB 41 no 100.0 100.0 1.731 1.731 0.000 5 0 no 0.000 0 0
1 29 LEU QB 8 no 100.0 100.0 2.453 2.454 0.001 18 2 no 0.054 0 0
1 30 ASN QB 12 no 100.0 99.8 3.265 3.272 0.007 15 0 no 0.143 0 0
1 31 ILE QG 14 no 100.0 100.0 0.550 0.550 0.000 15 1 no 0.043 0 0
1 32 LYS QB 23 no 100.0 99.9 0.740 0.741 0.001 11 0 no 0.065 0 0
1 33 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 35 LEU QB 7 no 100.0 100.0 2.569 2.569 0.000 18 2 no 0.011 0 0
1 35 LEU QD 6 no 100.0 100.0 3.180 3.181 0.000 18 2 no 0.037 0 0
1 36 ASN QB 42 no 100.0 100.0 0.854 0.854 0.000 5 1 no 0.000 0 0
1 38 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 40 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 MET QB 51 no 100.0 100.0 1.528 1.528 0.000 3 0 no 0.000 0 0
1 45 PHE QB 17 no 100.0 100.0 3.438 3.439 0.001 13 3 no 0.038 0 0
1 45 PHE QE 16 no 100.0 100.0 12.454 12.455 0.000 14 2 no 0.036 0 0
1 46 VAL QG 4 no 100.0 100.0 6.547 6.547 0.000 22 4 no 0.018 0 0
1 47 LEU QB 26 no 100.0 100.0 3.236 3.236 0.000 10 4 no 0.025 0 0
1 48 GLU QB 40 no 100.0 100.0 1.265 1.265 0.000 6 1 no 0.039 0 0
1 48 GLU QG 22 no 100.0 100.0 2.199 2.199 0.000 12 4 no 0.025 0 0
1 49 LEU QB 11 no 100.0 100.0 2.296 2.296 0.001 17 4 no 0.049 0 0
1 49 LEU QD 24 no 100.0 100.0 5.066 5.066 0.000 11 4 no 0.039 0 0
1 51 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 52 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 PHE QB 10 no 100.0 100.0 1.156 1.156 0.000 17 0 no 0.000 0 0
1 54 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 64 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ILE QG 18 no 100.0 99.8 0.634 0.636 0.001 12 0 no 0.076 0 0
1 66 GLU QB 27 no 100.0 100.0 0.524 0.524 0.000 9 0 no 0.000 0 0
1 68 VAL QG 1 no 100.0 100.0 19.637 19.637 0.000 28 3 no 0.027 0 0
1 69 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 VAL QG 29 no 100.0 100.0 7.092 7.092 0.000 8 0 no 0.000 0 0
1 73 ASP QB 28 no 100.0 100.0 0.607 0.607 0.000 8 0 no 0.000 0 0
1 74 TYR QB 25 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.037 0 0
1 74 TYR QD 5 yes 100.0 100.0 36.172 36.172 0.000 21 2 no 0.028 0 0
1 74 TYR QE 15 yes 100.0 100.0 18.281 18.281 0.000 14 0 no 0.010 0 0
1 75 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 VAL QG 3 no 100.0 100.0 1.523 1.523 0.000 23 4 no 0.000 0 0
1 78 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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