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 |
|
|
509536 |
2yuu   |
11151 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yuu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_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 20
_Stereo_assign_list.Total_e_low_states 0.011
_Stereo_assign_list.Total_e_high_states 113.147
_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 11 LYS QE 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ILE QG 24 no 100.0 100.0 2.180 2.181 0.000 14 0 no 0.034 0 0
1 13 HIS QB 11 no 100.0 100.0 3.962 3.962 0.000 21 6 no 0.032 0 0
1 14 TYR QB 56 no 100.0 100.0 1.068 1.068 0.000 5 0 no 0.001 0 0
1 15 ILE QG 13 no 100.0 99.9 3.506 3.509 0.003 19 6 no 0.094 0 0
1 16 LYS QB 14 no 100.0 100.0 0.732 0.732 0.000 18 2 no 0.004 0 0
1 16 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 16 LYS QG 31 no 100.0 100.0 0.443 0.443 0.000 11 0 no 0.000 0 0
1 18 HIS QB 12 no 100.0 100.0 1.023 1.023 0.000 19 0 no 0.036 0 0
1 19 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0
1 19 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 20 PHE QB 19 no 100.0 100.0 5.843 5.843 0.000 16 4 no 0.014 0 0
1 21 ILE QG 18 no 100.0 100.0 1.374 1.374 0.000 16 0 no 0.055 0 0
1 24 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 25 PHE QB 55 no 100.0 100.0 0.465 0.465 0.000 5 0 no 0.000 0 0
1 27 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
1 27 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.033 0 0
1 28 PRO QD 36 no 100.0 100.0 1.277 1.277 0.000 10 6 no 0.011 0 0
1 31 CYS QB 4 no 100.0 100.0 1.470 1.470 0.000 26 4 no 0.015 0 0
1 32 SER QB 26 no 100.0 100.0 0.533 0.533 0.000 12 2 no 0.010 0 0
1 33 VAL QG 1 no 100.0 100.0 30.588 30.588 0.000 43 14 no 0.027 0 0
1 34 CYS QB 43 no 100.0 100.0 1.335 1.335 0.000 7 2 no 0.004 0 0
1 35 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 37 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0
1 38 VAL QG 5 no 100.0 100.0 17.628 17.628 0.000 26 6 no 0.021 0 0
1 39 TRP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0
1 41 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 41 LEU QD 51 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.103 0 0
1 43 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.040 0 0
1 43 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.040 0 0
1 43 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLY QA 23 no 100.0 100.0 3.587 3.587 0.000 15 5 no 0.005 0 0
1 46 TYR QB 16 no 100.0 100.0 2.925 2.925 0.000 18 6 no 0.000 0 0
1 47 LYS QB 7 no 100.0 100.0 1.883 1.883 0.000 22 2 no 0.000 0 0
1 47 LYS QD 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 47 LYS QE 29 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.045 0 0
1 47 LYS QG 3 no 100.0 100.0 3.687 3.687 0.000 27 6 no 0.050 0 0
1 48 CYS QB 9 no 100.0 100.0 2.186 2.186 0.000 21 0 no 0.007 0 0
1 49 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 49 ARG QD 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.057 0 0
1 49 ARG QG 21 no 100.0 100.0 1.045 1.045 0.000 15 2 no 0.022 0 0
1 50 GLN QB 30 no 100.0 99.9 0.971 0.972 0.001 11 0 no 0.075 0 0
1 50 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.047 0 0
1 51 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 ASN QB 33 no 100.0 100.0 0.625 0.625 0.000 11 4 no 0.012 0 0
1 52 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.008 0 0
1 55 ILE QG 6 no 100.0 100.0 4.555 4.555 0.000 26 9 no 0.000 0 0
1 56 HIS QB 8 no 100.0 100.0 3.300 3.300 0.000 22 7 no 0.017 0 0
1 57 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.019 0 0
1 57 LYS QG 35 no 100.0 100.0 1.654 1.654 0.000 10 1 no 0.000 0 0
1 58 LYS QE 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.070 0 0
1 58 LYS QG 17 no 100.0 99.9 1.583 1.584 0.002 17 8 no 0.164 0 0
1 59 CYS QB 2 no 100.0 100.0 2.753 2.753 0.000 31 13 no 0.017 0 0
1 60 ILE QG 15 no 100.0 100.0 0.901 0.901 0.000 18 3 no 0.029 0 0
1 61 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.049 0 0
1 62 LYS QB 27 no 100.0 100.0 1.135 1.135 0.000 12 3 no 0.006 0 0
1 62 LYS QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 62 LYS QG 22 no 100.0 100.0 2.454 2.454 0.000 15 4 no 0.030 0 0
1 63 ILE QG 10 no 100.0 100.0 1.376 1.376 0.000 21 3 no 0.013 0 0
1 64 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 65 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 66 ARG QG 32 no 100.0 100.0 1.063 1.063 0.000 11 2 no 0.074 0 0
1 67 CYS QB 20 no 100.0 100.0 2.027 2.027 0.000 15 0 no 0.039 0 0
1 69 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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