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 |
|
|
447891 |
2kt1   |
16681 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kt1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 0.022
_Stereo_assign_list.Total_e_high_states 98.457
_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 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 7 PHE QB 25 no 85.0 99.8 0.083 0.083 0.000 8 0 no 0.041 0 0
1 8 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.057 0 0
1 8 GLN QG 18 no 100.0 99.8 0.542 0.543 0.001 13 4 no 0.101 0 0
1 9 TYR QB 19 no 100.0 100.0 0.858 0.858 0.000 12 6 no 0.000 0 0
1 10 ARG QB 30 no 65.0 99.9 0.123 0.124 0.000 8 7 no 0.028 0 0
1 10 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.048 0 0
1 12 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QD 17 no 100.0 100.0 6.973 6.973 0.000 15 6 no 0.048 0 0
1 13 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.007 0 0
1 14 PRO QB 34 no 100.0 98.9 0.355 0.359 0.004 7 5 no 0.098 0 0
1 14 PRO QD 33 no 100.0 100.0 0.110 0.110 0.000 7 2 no 0.014 0 0
1 16 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.098 0 0
1 17 ARG QB 35 no 100.0 100.0 1.234 1.235 0.000 6 0 no 0.060 0 0
1 18 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 LEU QD 2 no 100.0 100.0 3.307 3.308 0.000 35 10 no 0.068 0 0
1 24 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 25 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 25 LEU QD 8 no 100.0 100.0 7.520 7.520 0.000 25 10 no 0.022 0 0
1 26 LEU QB 23 no 95.0 98.8 0.034 0.034 0.000 10 6 no 0.061 0 0
1 26 LEU QD 12 no 100.0 99.8 1.750 1.754 0.004 19 9 no 0.098 0 0
1 27 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.017 0 0
1 30 VAL QG 6 no 100.0 100.0 7.048 7.049 0.001 25 4 no 0.080 0 0
1 31 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 31 LEU QD 3 no 100.0 100.0 4.478 4.479 0.000 33 12 no 0.055 0 0
1 32 VAL QG 11 no 100.0 100.0 4.838 4.839 0.001 20 7 no 0.071 0 0
1 33 VAL QG 4 no 100.0 100.0 8.267 8.267 0.000 28 7 no 0.031 0 0
1 34 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LEU QB 14 no 100.0 100.0 0.375 0.375 0.000 18 8 no 0.016 0 0
1 38 LEU QD 10 no 100.0 100.0 0.697 0.698 0.000 20 7 no 0.032 0 0
1 39 GLN QB 31 no 90.0 100.0 0.239 0.239 0.000 7 0 no 0.000 0 0
1 39 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 41 LEU QD 13 no 100.0 99.9 1.427 1.428 0.001 18 6 no 0.053 0 0
1 43 VAL QG 7 no 100.0 100.0 16.175 16.175 0.000 25 8 no 0.039 0 0
1 45 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.039 0 0
1 48 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 49 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 CYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QB 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 51 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 51 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 54 VAL QG 15 no 100.0 100.0 4.564 4.565 0.001 17 4 no 0.104 0 0
1 57 MET QB 22 no 100.0 99.9 0.999 0.999 0.001 11 5 no 0.053 0 0
1 57 MET QG 56 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.104 0 0
1 58 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PRO QD 29 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0
1 58 PRO QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 59 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 60 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 60 LEU QD 16 no 100.0 100.0 4.394 4.395 0.000 16 4 no 0.073 0 0
1 61 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.068 0 0
1 61 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 62 GLU QG 28 no 95.0 100.0 0.608 0.608 0.000 8 4 no 0.024 0 0
1 63 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QD 54 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.079 0 0
1 65 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLN QB 32 no 100.0 100.0 1.404 1.405 0.000 7 2 no 0.035 0 0
1 66 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 71 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.018 0 0
1 74 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 75 VAL QG 1 no 100.0 100.0 15.012 15.012 0.000 41 14 no 0.034 0 0
1 76 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QG 20 no 65.0 99.9 0.331 0.331 0.000 12 7 no 0.049 0 0
1 77 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 5 no 100.0 100.0 2.677 2.677 0.000 28 11 no 0.049 0 0
1 79 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 81 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QD 9 no 80.0 99.8 2.009 2.013 0.003 21 5 no 0.126 0 0
stop_
save_
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