NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
441984 |
2kbs   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kbs
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 0.015
_Stereo_assign_list.Total_e_high_states 24.938
_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 2 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 3 LYS QB 31 no 90.0 100.0 0.128 0.128 0.000 11 0 no 0.017 0 0
1 4 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 4 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 7 no 35.0 100.0 0.019 0.019 0.000 31 5 no 0.001 0 0
1 6 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 7 ILE QG 33 no 100.0 100.0 1.049 1.049 0.000 10 2 no 0.005 0 0
1 9 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 9 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 10 VAL QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 15 LEU QB 24 no 100.0 99.8 0.402 0.403 0.001 14 3 no 0.037 0 0
1 15 LEU QD 8 no 100.0 100.0 1.940 1.940 0.000 28 9 no 0.030 0 0
1 16 GLY QA 18 no 100.0 100.0 1.585 1.586 0.001 17 4 no 0.046 0 0
1 17 CYS QB 26 no 0.0 0.0 0.000 0.000 0.000 14 8 no 0.026 0 0
1 19 ILE QG 32 no 100.0 100.0 0.190 0.190 0.000 10 0 no 0.000 0 0
1 20 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 21 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 PRO QB 53 no 100.0 100.0 0.810 0.810 0.000 7 2 no 0.000 0 0
1 23 PRO QD 19 no 100.0 100.0 1.222 1.223 0.000 17 9 no 0.010 0 0
1 23 PRO QG 66 no 100.0 100.0 0.557 0.557 0.000 6 2 no 0.000 0 0
1 24 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLN QB 63 no 100.0 100.0 0.433 0.433 0.000 6 0 no 0.000 0 0
1 25 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 26 LYS QE 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 27 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 28 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PHE QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 32 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.013 0 0
1 35 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.007 0 0
1 36 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 39 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 40 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 42 GLU QB 22 no 100.0 100.0 0.238 0.238 0.000 15 5 no 0.000 0 0
1 42 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 43 VAL QG 3 no 100.0 100.0 0.807 0.807 0.000 40 12 no 0.000 0 0
1 45 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 45 LEU QD 5 no 100.0 100.0 1.425 1.425 0.000 36 14 no 0.000 0 0
1 46 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 47 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 ASP QB 14 no 100.0 100.0 0.317 0.317 0.000 20 4 no 0.013 0 0
1 51 ILE QG 60 no 100.0 100.0 0.988 0.988 0.000 6 0 no 0.000 0 0
1 52 VAL QG 6 no 100.0 99.8 1.941 1.944 0.003 35 6 no 0.091 0 0
1 53 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 53 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 54 VAL QG 1 no 100.0 99.9 3.306 3.308 0.003 50 16 no 0.114 0 0
1 55 ASN QB 48 no 95.0 100.0 0.365 0.365 0.000 8 3 no 0.029 0 0
1 55 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 58 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 61 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.004 0 0
1 62 LEU QD 2 no 100.0 100.0 0.336 0.336 0.000 46 16 no 0.000 0 0
1 63 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.001 0 0
1 64 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 GLU QB 13 no 100.0 100.0 0.448 0.448 0.000 22 13 no 0.003 0 0
1 66 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.001 0 0
1 68 VAL QG 27 no 100.0 99.9 0.372 0.373 0.000 13 0 no 0.081 0 0
1 69 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.003 0 0
1 70 VAL QG 4 no 100.0 99.8 0.253 0.253 0.000 38 15 no 0.039 0 0
1 71 LEU QB 28 no 100.0 100.0 1.310 1.310 0.000 12 4 no 0.000 0 0
1 71 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.039 0 0
1 72 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LYS QG 41 no 100.0 99.9 0.527 0.528 0.000 8 0 no 0.027 0 0
1 73 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 74 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 75 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 76 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QB 23 no 100.0 100.0 1.617 1.617 0.000 15 7 no 0.029 0 0
1 77 LEU QD 11 no 100.0 100.0 1.123 1.123 0.000 25 10 no 0.046 0 0
1 79 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 80 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 81 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 VAL QG 16 no 100.0 0.0 0.000 0.006 0.006 18 6 no 0.156 0 0
1 86 GLY QA 52 no 100.0 99.9 0.123 0.123 0.000 7 2 no 0.033 0 0
1 87 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 28 20 no 0.000 0 0
1 90 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 MET QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
2 2 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 2 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
2 3 LEU QB 25 no 100.0 100.0 0.945 0.945 0.000 14 6 no 0.011 0 0
2 3 LEU QD 12 no 70.0 100.0 0.147 0.147 0.000 23 9 no 0.000 0 0
2 4 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
2 4 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
2 5 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 8 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
2 8 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
stop_
save_
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