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 |
|
|
444572 |
2khq   |
16251 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2khq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.061
_Stereo_assign_list.Total_e_high_states 94.135
_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 1 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.053 0 0
1 2 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.007 0 0
1 4 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.037 0 0
1 8 PHE QB 16 no 100.0 100.0 2.413 2.413 0.000 12 0 no 0.054 0 0
1 10 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 10 GLN QG 51 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.120 0 0
1 11 TRP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 TYR QB 15 no 100.0 100.0 0.512 0.512 0.000 12 0 no 0.000 0 0
1 13 GLU QG 23 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.065 0 0
1 14 VAL QG 9 no 100.0 100.0 7.365 7.366 0.001 19 4 no 0.120 0 0
1 15 ASN QD 50 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.136 0 0
1 16 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 16 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.075 0 0
1 16 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QB 13 no 100.0 100.0 0.661 0.661 0.000 13 5 no 0.009 0 0
1 17 LEU QD 5 no 100.0 99.9 6.507 6.513 0.006 34 12 no 0.112 0 0
1 18 PRO QB 83 no 100.0 100.0 2.923 2.923 0.001 3 1 no 0.061 0 0
1 18 PRO QD 14 no 65.0 100.0 0.135 0.135 0.000 13 6 no 0.013 0 0
1 19 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.030 0 0
1 20 VAL QG 6 no 100.0 100.0 9.998 9.999 0.002 32 4 no 0.086 0 0
1 21 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QE 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 27 HIS QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 29 GLU QG 26 no 100.0 99.7 0.696 0.698 0.002 9 0 no 0.192 0 0
1 30 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 LYS QB 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0
1 36 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.099 0 0
1 36 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 36 LYS QG 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 37 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 40 ARG QB 69 no 100.0 100.0 1.342 1.342 0.001 4 0 no 0.048 0 0
1 40 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ARG QG 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 41 HIS QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 42 LYS QG 10 no 100.0 99.8 1.371 1.374 0.003 17 2 no 0.104 0 0
1 43 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.012 0 0
1 43 LEU QD 4 no 100.0 100.0 10.064 10.068 0.003 35 8 no 0.093 0 0
1 44 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QE 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 45 LYS QG 24 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.116 0 0
1 46 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 47 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 48 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 53 GLN QG 81 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.118 0 0
1 54 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 PHE QB 12 no 100.0 100.0 1.531 1.531 0.000 13 1 no 0.021 0 0
1 56 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 56 LEU QD 1 no 100.0 100.0 6.357 6.358 0.001 45 7 no 0.094 0 0
1 57 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 57 ASN QD 54 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.118 0 0
1 58 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.045 0 0
1 59 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 60 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.051 0 0
1 61 LEU QD 8 no 100.0 100.0 13.059 13.059 0.000 20 6 no 0.048 0 0
1 63 HIS QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 64 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QG 18 no 100.0 99.5 1.943 1.953 0.010 11 2 no 0.158 0 0
1 68 ILE QG 11 no 100.0 100.0 0.597 0.597 0.000 14 4 no 0.000 0 0
1 69 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 70 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LYS QD 106 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.086 0 0
1 70 LYS QG 60 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.229 0 0
1 71 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 LEU QD 2 no 100.0 100.0 11.946 11.947 0.000 42 5 no 0.048 0 0
1 72 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 72 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.044 0 0
1 75 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASN QB 19 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.064 0 0
1 77 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 84 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 85 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 91 ASN QD 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.042 0 0
1 92 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 LYS QB 87 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 95 LYS QG 86 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.117 0 0
1 97 GLU QG 31 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.247 0 0
1 98 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 98 LEU QD 3 no 100.0 99.9 2.368 2.369 0.001 40 9 no 0.067 0 0
1 102 VAL QG 7 no 100.0 100.0 12.286 12.289 0.003 27 0 no 0.134 0 0
1 103 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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