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 |
|
|
542406 |
2lsg   |
18431 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_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 0.023
_Stereo_assign_list.Total_e_high_states 124.465
_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 10 PRO QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.062 0 0
1 16 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 21 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 22 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 22 LYS QE 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 22 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 25 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.001 0 0
1 26 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.036 0 0
1 26 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 27 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 28 TRP QB 44 no 100.0 100.0 0.624 0.624 0.000 9 0 no 0.000 0 0
1 29 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 35 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 MET QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 MET QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 37 GLU QB 72 no 100.0 99.9 1.700 1.702 0.002 6 0 no 0.216 0 0
1 37 GLU QG 50 no 100.0 100.0 0.955 0.955 0.000 8 0 no 0.027 0 0
1 38 GLU QB 104 no 100.0 100.0 0.460 0.460 0.000 2 0 no 0.002 0 0
1 38 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LEU QB 31 no 100.0 100.0 1.678 1.678 0.000 12 4 no 0.014 0 0
1 41 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 42 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 42 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 43 VAL QG 4 no 100.0 100.0 6.503 6.503 0.000 25 0 no 0.007 0 0
1 44 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.017 0 0
1 45 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 45 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 46 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 CYS QB 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 49 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QB 26 no 100.0 100.0 0.984 0.984 0.000 13 4 no 0.002 0 0
1 50 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.070 0 0
1 51 ILE QG 68 no 100.0 100.0 0.651 0.651 0.000 6 0 no 0.000 0 0
1 52 GLU QB 76 no 100.0 100.0 1.039 1.039 0.000 5 0 no 0.000 0 0
1 52 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLU QB 75 no 100.0 100.0 0.703 0.704 0.000 5 0 no 0.026 0 0
1 53 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 54 LYS QB 47 no 100.0 99.9 0.408 0.408 0.000 9 2 no 0.043 0 0
1 54 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 54 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.062 0 0
1 54 LYS QG 25 no 100.0 100.0 0.357 0.357 0.000 13 4 no 0.051 0 0
1 55 ASP QB 23 no 100.0 100.0 3.023 3.023 0.000 13 0 no 0.012 0 0
1 56 LEU QB 34 no 100.0 100.0 1.937 1.937 0.000 11 4 no 0.019 0 0
1 56 LEU QD 17 no 100.0 0.0 0.000 0.001 0.001 16 6 no 0.054 0 0
1 57 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 58 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.013 0 0
1 58 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0
1 59 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.053 0 0
1 61 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.011 0 0
1 62 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.011 0 0
1 63 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LYS QG 65 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.105 0 0
1 65 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 MET QB 32 no 100.0 100.0 2.836 2.836 0.000 11 0 no 0.002 0 0
1 66 MET QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 ARG QG 19 no 100.0 100.0 4.906 4.906 0.000 14 1 no 0.047 0 0
1 69 LEU QB 16 no 100.0 100.0 2.386 2.386 0.000 16 4 no 0.008 0 0
1 69 LEU QD 1 no 100.0 100.0 5.448 5.449 0.000 38 7 no 0.027 0 0
1 70 MET QB 33 no 100.0 100.0 2.403 2.403 0.000 11 4 no 0.064 0 0
1 70 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 71 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 VAL QG 20 no 100.0 0.0 0.000 0.008 0.008 14 2 no 0.195 0 0
1 75 GLU QB 53 no 100.0 100.0 1.087 1.087 0.000 8 1 no 0.009 0 0
1 76 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 VAL QG 5 no 100.0 100.0 9.123 9.123 0.000 24 1 no 0.011 0 0
1 78 TRP QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 79 ASN QD 8 no 100.0 100.0 2.459 2.459 0.000 21 2 no 0.014 0 0
1 80 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 82 PHE QB 18 no 100.0 100.0 1.250 1.250 0.000 15 4 no 0.004 0 0
1 84 PHE QB 46 no 100.0 100.0 1.141 1.141 0.000 9 1 no 0.005 0 0
1 85 ILE QG 45 no 100.0 100.0 3.329 3.329 0.000 9 1 no 0.000 0 0
1 86 LEU QB 22 no 100.0 100.0 1.057 1.057 0.000 14 6 no 0.010 0 0
1 86 LEU QD 3 no 100.0 100.0 21.475 21.475 0.000 27 9 no 0.012 0 0
1 87 ASP QB 43 no 100.0 100.0 1.061 1.061 0.000 9 0 no 0.000 0 0
1 88 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 88 ASN QD 24 no 100.0 100.0 3.478 3.478 0.000 13 2 no 0.007 0 0
1 89 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.013 0 0
1 90 GLN QB 15 no 100.0 100.0 1.956 1.956 0.000 16 4 no 0.038 0 0
1 90 GLN QE 7 no 100.0 99.9 1.747 1.749 0.002 23 6 no 0.110 0 0
1 90 GLN QG 12 no 100.0 100.0 1.808 1.808 0.000 19 7 no 0.011 0 0
1 91 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 92 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.029 0 0
1 93 LEU QB 55 no 100.0 100.0 2.735 2.735 0.000 8 2 no 0.009 0 0
1 93 LEU QD 2 no 100.0 100.0 21.986 21.986 0.000 32 6 no 0.012 0 0
1 94 GLN QE 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 94 GLN QG 37 no 100.0 99.7 0.483 0.485 0.001 10 2 no 0.043 0 0
1 95 GLN QB 30 no 100.0 100.0 3.045 3.045 0.000 12 2 no 0.016 0 0
1 95 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 95 GLN QG 14 no 100.0 100.0 2.063 2.063 0.000 16 2 no 0.003 0 0
1 97 TYR QB 54 no 100.0 100.0 2.107 2.107 0.000 8 2 no 0.000 0 0
1 99 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.006 0 0
1 102 LYS QB 59 no 100.0 99.8 1.624 1.627 0.003 7 0 no 0.142 0 0
1 103 VAL QG 10 no 100.0 100.0 0.429 0.429 0.000 20 2 no 0.014 0 0
stop_
save_
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