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 |
|
|
551226 |
2lxu   |
18698 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_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 0.114
_Stereo_assign_list.Total_e_high_states 90.700
_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 6 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 4 no 100.0 99.9 6.532 6.537 0.005 33 0 no 0.163 0 0
1 10 VAL QG 7 no 100.0 100.0 5.842 5.842 0.000 29 9 no 0.030 0 0
1 11 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 11 no 100.0 100.0 4.881 4.882 0.000 25 7 no 0.077 0 0
1 15 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QD 8 no 100.0 100.0 5.103 5.104 0.001 28 10 no 0.123 0 0
1 16 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 CYS QB 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.107 0 0
1 20 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 6 no 100.0 100.0 2.953 2.953 0.000 31 8 no 0.072 0 0
1 25 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QE 64 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.161 0 0
1 25 GLN QG 18 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.083 0 0
1 26 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 27 PHE QB 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 28 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 29 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QD 20 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.219 0 0
1 34 GLN QG 34 no 100.0 0.0 0.000 0.008 0.008 4 4 no 0.273 0 0
1 35 ASN QB 23 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.182 0 0
1 35 ASN QD 33 no 100.0 0.0 0.000 0.008 0.008 4 4 no 0.273 0 0
1 38 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.053 0 0
1 38 GLN QE 60 no 40.0 97.5 0.432 0.443 0.011 2 0 no 0.238 0 0
1 41 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 42 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 50 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 55 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 VAL QG 2 no 100.0 100.0 8.630 8.630 0.000 36 6 no 0.053 0 0
1 58 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 3 no 100.0 100.0 4.451 4.452 0.001 34 9 no 0.090 0 0
1 60 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 62 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 64 VAL QG 1 no 100.0 99.9 13.539 13.556 0.017 39 7 no 0.261 0 0
1 65 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 66 LEU QD 14 no 100.0 99.6 4.069 4.083 0.014 19 2 no 0.347 0 0
1 68 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 68 LEU QD 9 no 100.0 100.0 4.939 4.939 0.001 27 4 no 0.100 0 0
1 71 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.085 0 0
1 72 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 MET QB 73 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.118 0 0
1 78 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 80 VAL QG 10 no 100.0 99.7 5.641 5.657 0.016 26 6 no 0.254 0 0
1 81 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 VAL QG 5 no 100.0 100.0 6.533 6.534 0.001 32 6 no 0.085 0 0
1 83 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LYS QB 28 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.126 0 0
1 84 LYS QG 41 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.115 0 0
1 85 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 VAL QG 17 no 95.0 99.1 0.548 0.553 0.005 10 0 no 0.245 0 0
1 89 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 MET QB 26 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0
1 90 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.007 0 0
1 91 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 VAL QG 13 no 100.0 99.9 9.256 9.263 0.006 22 0 no 0.217 0 0
1 94 LEU QD 12 no 100.0 100.0 7.238 7.240 0.002 23 2 no 0.114 0 0
1 95 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 99 PRO QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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