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 |
|
|
429817 |
2jn4   |
15085 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jn4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.2
_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 0.087
_Stereo_assign_list.Total_e_high_states 56.951
_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 22 MET QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 22 MET QG 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.127 0 0
1 23 LYS QB 81 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.204 0 0
1 23 LYS QE 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 34 no 100.0 0.0 0.000 0.009 0.009 8 2 no 0.221 0 0
1 25 MET QB 32 no 85.0 100.0 0.050 0.050 0.000 8 0 no 0.000 0 0
1 25 MET QG 15 no 100.0 99.6 0.150 0.150 0.001 14 4 no 0.098 0 0
1 26 ILE QG 10 no 100.0 100.0 0.545 0.545 0.000 17 6 no 0.000 0 0
1 27 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.058 0 0
1 27 ARG QG 62 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.098 0 0
1 28 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 HIS QB 17 no 100.0 99.9 1.275 1.276 0.001 13 2 no 0.088 0 0
1 36 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 TYR QD 31 yes 100.0 100.0 15.501 15.501 0.000 8 0 no 0.051 0 0
1 37 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 39 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 39 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 40 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.005 0 0
1 42 LEU QD 3 no 100.0 0.0 0.000 0.002 0.002 24 12 no 0.109 0 0
1 43 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QG 26 no 100.0 100.0 1.145 1.145 0.000 9 0 no 0.004 0 0
1 44 GLU QB 4 no 100.0 99.4 1.855 1.866 0.011 22 6 no 0.193 0 0
1 44 GLU QG 27 no 60.0 99.4 0.181 0.182 0.001 9 2 no 0.085 0 0
1 45 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ILE QG 12 no 100.0 100.0 0.283 0.283 0.000 15 2 no 0.000 0 0
1 47 VAL QG 6 no 100.0 100.0 4.576 4.576 0.000 21 1 no 0.000 0 0
1 48 GLU QB 18 no 100.0 99.0 0.393 0.397 0.004 12 1 no 0.121 0 0
1 48 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QB 20 no 100.0 99.8 1.025 1.028 0.003 12 2 no 0.149 0 0
1 50 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASN QB 16 no 100.0 99.1 0.863 0.871 0.008 14 5 no 0.135 0 0
1 51 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 PRO QD 21 no 100.0 99.3 0.387 0.390 0.003 12 5 no 0.100 0 0
1 52 PRO QG 56 no 100.0 99.7 1.741 1.747 0.005 4 1 no 0.135 0 0
1 54 LEU QB 23 no 85.0 96.6 0.309 0.320 0.011 10 0 no 0.176 0 0
1 54 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.016 0 0
1 55 TRP QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 56 GLY QA 29 no 95.0 100.0 0.736 0.736 0.000 8 0 no 0.051 0 0
1 57 GLY QA 25 no 100.0 99.9 1.496 1.497 0.001 10 3 no 0.122 0 0
1 58 LYS QB 82 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.102 0 0
1 58 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 59 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.007 0 0
1 61 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 61 LEU QD 24 no 0.0 0.0 0.000 0.002 0.002 10 2 no 0.091 0 0
1 64 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 TRP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 66 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.055 0 0
1 66 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 67 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 68 GLU QB 9 no 50.0 95.0 0.053 0.056 0.003 18 6 no 0.121 0 0
1 68 GLU QG 8 no 100.0 99.9 2.907 2.909 0.002 19 7 no 0.102 0 0
1 69 LEU QB 33 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.093 0 0
1 69 LEU QD 2 no 100.0 100.0 8.017 8.019 0.002 27 9 no 0.113 0 0
1 70 PRO QD 13 no 70.0 97.4 0.101 0.103 0.003 15 6 no 0.130 0 0
1 72 MET QG 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.051 0 0
1 75 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 PRO QG 36 no 100.0 100.0 1.795 1.796 0.001 7 2 no 0.056 0 0
1 78 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.023 0 0
1 79 PRO QB 19 no 100.0 99.9 1.150 1.150 0.001 12 2 no 0.082 0 0
1 79 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 82 VAL QG 1 no 100.0 100.0 10.237 10.240 0.002 34 12 no 0.130 0 0
1 83 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ARG QB 35 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.070 0 0
1 86 LYS QB 64 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.159 0 0
1 86 LYS QE 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 87 LEU QB 28 no 100.0 99.8 0.093 0.094 0.000 9 6 no 0.055 0 0
1 87 LEU QD 14 no 0.0 0.0 0.000 0.000 0.000 14 4 no 0.056 0 0
stop_
save_
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