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 |
|
|
454286 |
2yuk   |
11160 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yuk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_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 376.977
_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 14 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 14 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 15 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 15 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 15 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 TRP QB 31 no 100.0 100.0 1.126 1.126 0.000 18 8 no 0.000 0 0
1 17 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLU QB 20 no 100.0 100.0 3.138 3.138 0.000 22 7 no 0.004 0 0
1 19 GLU QG 19 no 100.0 100.0 0.850 0.850 0.000 22 7 no 0.014 0 0
1 20 GLU QB 76 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 20 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.002 0 0
1 22 LEU QB 10 no 100.0 100.0 1.855 1.855 0.000 26 9 no 0.040 0 0
1 22 LEU QD 13 no 100.0 100.0 16.512 16.512 0.000 25 7 no 0.034 0 0
1 23 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 24 GLU QB 47 no 100.0 100.0 3.029 3.029 0.000 13 6 no 0.003 0 0
1 24 GLU QG 25 no 100.0 100.0 1.045 1.045 0.000 20 7 no 0.005 0 0
1 25 MET QB 34 no 100.0 100.0 4.083 4.083 0.000 17 10 no 0.005 0 0
1 25 MET QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 5 no 100.0 100.0 30.090 30.091 0.000 47 17 no 0.033 0 0
1 30 PRO QB 16 no 100.0 100.0 5.110 5.110 0.000 23 7 no 0.027 0 0
1 30 PRO QD 27 no 100.0 100.0 4.962 4.964 0.002 19 3 no 0.062 0 0
1 30 PRO QG 43 no 100.0 100.0 4.238 4.238 0.000 14 3 no 0.009 0 0
1 31 VAL QG 1 no 100.0 100.0 37.416 37.416 0.000 57 21 no 0.016 0 0
1 32 LEU QB 14 no 100.0 99.9 3.544 3.549 0.005 24 5 no 0.088 0 0
1 32 LEU QD 2 no 100.0 100.0 61.743 61.743 0.000 52 22 no 0.006 0 0
1 33 TYR QB 36 no 100.0 100.0 3.320 3.320 0.000 16 2 no 0.006 0 0
1 35 ASN QB 18 no 100.0 100.0 0.931 0.931 0.000 23 11 no 0.008 0 0
1 35 ASN QD 17 no 100.0 100.0 1.378 1.378 0.000 23 10 no 0.003 0 0
1 36 ILE QG 22 no 100.0 100.0 2.295 2.295 0.000 21 9 no 0.002 0 0
1 37 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 37 ASN QD 32 no 100.0 100.0 1.933 1.933 0.000 17 0 no 0.001 0 0
1 38 PHE QB 15 no 100.0 100.0 1.351 1.351 0.000 24 12 no 0.005 0 0
1 39 PRO QB 91 no 100.0 100.0 1.975 1.975 0.000 3 2 no 0.003 0 0
1 39 PRO QD 40 no 100.0 100.0 1.107 1.107 0.000 15 2 no 0.000 0 0
1 39 PRO QG 64 no 100.0 100.0 3.599 3.599 0.000 8 2 no 0.000 0 0
1 40 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 40 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 41 LEU QB 21 no 100.0 100.0 3.536 3.536 0.000 22 12 no 0.011 0 0
1 41 LEU QD 3 no 100.0 100.0 14.084 14.084 0.000 49 18 no 0.012 0 0
1 42 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.045 0 0
1 43 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 GLU QB 44 no 100.0 100.0 3.850 3.850 0.000 14 4 no 0.007 0 0
1 44 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 PHE QB 11 no 100.0 99.9 1.220 1.222 0.001 26 13 no 0.044 0 0
1 46 PRO QB 90 no 100.0 100.0 0.469 0.469 0.000 3 0 no 0.000 0 0
1 46 PRO QD 41 no 100.0 99.9 2.443 2.444 0.001 15 5 no 0.044 0 0
1 47 ASP QB 39 no 100.0 100.0 0.820 0.820 0.000 15 1 no 0.014 0 0
1 48 TRP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QB 33 no 100.0 100.0 2.115 2.115 0.000 17 3 no 0.002 0 0
1 51 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 51 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 52 VAL QG 4 no 100.0 100.0 47.176 47.176 0.000 47 7 no 0.010 0 0
1 53 LYS QB 52 no 100.0 100.0 1.981 1.981 0.000 11 2 no 0.002 0 0
1 53 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 54 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 54 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 54 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 55 ILE QG 23 no 100.0 100.0 0.915 0.915 0.000 20 4 no 0.006 0 0
1 57 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 58 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 58 LEU QD 6 no 100.0 100.0 30.219 30.219 0.000 45 13 no 0.020 0 0
1 59 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 60 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 60 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 61 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 66 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.013 0 0
1 67 ARG QB 28 no 100.0 100.0 2.699 2.699 0.000 18 5 no 0.030 0 0
1 67 ARG QD 29 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.039 0 0
1 67 ARG QG 35 no 100.0 100.0 3.212 3.212 0.000 16 0 no 0.014 0 0
1 69 PRO QB 73 no 100.0 99.9 2.211 2.213 0.002 6 0 no 0.077 0 0
1 69 PRO QD 38 no 100.0 100.0 1.451 1.451 0.000 15 0 no 0.000 0 0
1 70 TYR QB 8 no 100.0 100.0 0.697 0.697 0.000 29 7 no 0.009 0 0
1 71 VAL QG 7 no 100.0 100.0 37.373 37.374 0.000 30 7 no 0.020 0 0
1 72 GLN QB 70 no 100.0 100.0 0.700 0.700 0.000 7 1 no 0.005 0 0
1 72 GLN QE 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 72 GLN QG 51 no 100.0 100.0 2.669 2.669 0.000 11 2 no 0.014 0 0
1 73 LYS QE 69 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.003 0 0
1 73 LYS QG 26 no 100.0 100.0 2.146 2.146 0.000 20 10 no 0.004 0 0
1 75 ARG QB 53 no 100.0 100.0 1.054 1.054 0.000 10 0 no 0.000 0 0
1 75 ARG QG 56 no 100.0 100.0 2.327 2.327 0.000 9 1 no 0.006 0 0
1 76 ASP QB 46 no 100.0 100.0 1.082 1.082 0.000 13 2 no 0.001 0 0
1 77 ASN QB 12 no 100.0 100.0 7.155 7.155 0.000 25 3 no 0.016 0 0
1 77 ASN QD 9 no 100.0 100.0 2.440 2.440 0.000 28 11 no 0.012 0 0
1 78 ARG QD 57 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 78 ARG QG 37 no 100.0 100.0 1.692 1.692 0.000 15 0 no 0.004 0 0
1 81 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 LEU QD 24 no 100.0 100.0 2.596 2.596 0.000 20 6 no 0.027 0 0
1 82 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 84 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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