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 |
|
|
442371 |
2kck   |
16083 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kck
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_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 10
_Stereo_assign_list.Total_e_low_states 0.629
_Stereo_assign_list.Total_e_high_states 25.982
_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 PRO QB 44 no 100.0 100.0 0.009 0.009 0.000 3 1 no 0.219 0 0
1 6 PRO QD 24 no 100.0 97.4 0.573 0.588 0.015 6 2 no 0.274 0 0
1 6 PRO QG 40 no 100.0 90.4 0.006 0.007 0.001 4 1 no 0.182 0 0
1 9 TYR QB 22 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.147 0 0
1 10 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 VAL QG 11 no 100.0 89.1 0.169 0.190 0.021 10 0 no 0.406 0 0
1 15 LEU QB 29 no 90.0 93.3 0.229 0.245 0.016 5 2 no 0.264 0 0
1 15 LEU QD 23 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.053 0 0
1 18 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 TYR QB 19 no 0.0 0.0 0.000 0.004 0.004 8 4 no 0.151 0 0
1 27 ASP QB 43 no 10.0 59.5 0.011 0.018 0.007 3 0 no 0.197 0 0
1 28 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QD 17 no 90.0 87.9 0.294 0.334 0.040 8 0 no 0.295 0 0
1 29 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QD 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 31 LYS QE 21 no 40.0 74.2 0.033 0.045 0.011 6 0 no 0.230 0 0
1 34 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QB 10 no 30.0 74.4 0.110 0.148 0.038 12 6 no 0.323 0 0
1 35 LEU QD 9 no 50.0 93.0 0.095 0.102 0.007 12 2 no 0.174 0 0
1 37 PRO QB 42 no 40.0 100.0 0.036 0.036 0.000 3 0 no 0.000 0 0
1 37 PRO QD 63 no 90.0 100.0 0.024 0.024 0.000 1 0 no 0.000 0 0
1 37 PRO QG 62 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.175 0 0
1 41 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 TYR QB 38 no 20.0 5.8 0.001 0.014 0.013 4 0 no 0.342 0 0
1 43 TRP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QB 4 no 100.0 95.7 1.814 1.896 0.082 21 8 no 0.283 0 0
1 44 LEU QD 5 no 70.0 92.7 0.155 0.167 0.012 20 8 no 0.215 0 0
1 47 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 48 LYS QE 14 no 70.0 90.6 0.283 0.312 0.029 10 6 no 0.283 0 0
1 50 LEU QB 13 no 100.0 100.0 0.010 0.010 0.000 10 2 no 0.259 0 0
1 50 LEU QD 12 no 100.0 0.0 0.000 0.020 0.020 10 2 no 0.196 0 0
1 51 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 8 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.101 0 0
1 56 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 VAL QG 1 no 100.0 99.6 11.165 11.215 0.050 34 9 no 0.243 0 0
1 61 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 CYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 VAL QG 2 no 80.0 89.0 0.095 0.107 0.012 22 4 no 0.216 0 0
1 68 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 VAL QG 15 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.070 0 0
1 72 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLU QB 34 no 100.0 0.0 0.000 0.033 0.033 4 0 no 0.423 0 0
1 76 LYS QD 20 no 100.0 0.0 0.000 0.034 0.034 6 0 no 0.277 0 0
1 76 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ASP QB 26 no 100.0 0.0 0.000 0.007 0.007 6 4 no 0.159 0 0
1 78 VAL QG 3 no 100.0 99.3 9.720 9.786 0.067 22 6 no 0.432 0 0
1 79 TRP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 82 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LYS QD 25 no 100.0 0.0 0.000 0.036 0.036 6 4 no 0.243 0 0
1 82 LYS QE 28 no 100.0 0.0 0.000 0.010 0.010 6 6 no 0.197 0 0
1 82 LYS QG 7 no 90.0 96.7 0.518 0.536 0.018 16 7 no 0.243 0 0
1 86 LEU QB 47 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.152 0 0
1 86 LEU QD 6 no 100.0 0.0 0.000 0.016 0.016 18 12 no 0.197 0 0
1 87 ARG QD 46 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.249 0 0
1 87 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 105 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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