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 |
|
|
632708 |
6ewu   |
34195 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ewu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 0.456
_Stereo_assign_list.Total_e_high_states 274.917
_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 ILE QG 16 no 100.0 99.9 10.228 10.238 0.010 16 3 no 0.079 0 0
1 3 ASP QB 11 no 100.0 99.6 4.247 4.265 0.017 19 2 no 0.093 0 0
1 6 GLN QB 17 no 100.0 99.9 10.025 10.034 0.009 16 4 no 0.081 0 0
1 6 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.060 0 0
1 6 GLN QG 48 no 100.0 99.8 1.172 1.175 0.003 9 2 no 0.071 0 0
1 7 ILE QG 9 no 100.0 99.9 5.522 5.526 0.004 20 4 no 0.076 0 0
1 8 VAL QG 3 no 100.0 99.9 24.433 24.453 0.020 39 13 no 0.092 0 0
1 9 ASP QB 28 no 100.0 99.9 4.337 4.342 0.005 14 4 no 0.067 0 0
1 10 GLU QB 44 no 100.0 99.6 2.572 2.581 0.009 10 1 no 0.096 0 0
1 10 GLU QG 14 no 100.0 99.8 5.026 5.034 0.008 16 1 no 0.073 0 0
1 12 LEU QB 6 no 100.0 99.9 7.053 7.061 0.008 22 6 no 0.086 0 0
1 12 LEU QD 18 no 100.0 100.0 19.589 19.595 0.007 16 5 no 0.087 0 0
1 13 GLU QG 53 no 100.0 99.8 1.113 1.116 0.003 8 0 no 0.069 0 0
1 14 GLN QE 62 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.093 0 0
1 14 GLN QG 59 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.077 0 0
1 15 GLY QA 68 no 100.0 99.0 0.353 0.357 0.004 4 1 no 0.071 0 0
1 16 ILE QG 22 no 100.0 99.6 1.224 1.228 0.005 15 1 no 0.079 0 0
1 18 LEU QB 8 no 100.0 99.9 5.553 5.560 0.006 21 9 no 0.100 0 0
1 18 LEU QD 1 no 100.0 99.9 43.107 43.153 0.046 53 19 no 0.165 0 0
1 19 PHE QB 41 no 100.0 99.5 1.298 1.305 0.007 11 2 no 0.084 0 0
1 20 VAL QG 35 no 100.0 0.0 0.000 0.004 0.004 12 2 no 0.097 0 0
1 21 VAL QG 61 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.085 0 0
1 22 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASN QB 34 no 100.0 99.9 2.680 2.684 0.004 12 2 no 0.071 0 0
1 23 ASN QD 47 no 100.0 99.5 2.070 2.079 0.009 9 1 no 0.132 0 0
1 24 ARG QB 60 no 100.0 99.9 3.632 3.637 0.005 6 2 no 0.091 0 0
1 24 ARG QD 69 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.091 0 0
1 24 ARG QG 58 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.076 0 0
1 25 LEU QB 39 no 0.0 0.0 0.000 0.002 0.002 12 8 no 0.070 0 0
1 25 LEU QD 10 no 5.0 0.0 0.000 0.006 0.006 20 14 no 0.090 0 0
1 26 GLN QG 33 no 100.0 99.8 4.113 4.120 0.008 12 2 no 0.085 0 0
1 27 TYR QB 26 no 100.0 99.9 3.877 3.882 0.006 14 3 no 0.099 0 0
1 30 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QG 67 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.078 0 0
1 34 ILE QG 55 no 100.0 99.1 0.762 0.768 0.007 7 1 no 0.082 0 0
1 35 PRO QB 52 no 100.0 99.4 1.658 1.668 0.010 8 0 no 0.100 0 0
1 35 PRO QD 57 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.101 0 0
1 35 PRO QG 31 no 95.0 99.0 0.973 0.982 0.010 12 0 no 0.105 0 0
1 38 LEU QB 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 38 LEU QD 27 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.097 0 0
1 39 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QD 56 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.099 0 0
1 40 ASN QD 51 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.061 0 0
1 41 LYS QB 50 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.058 0 0
1 41 LYS QG 15 no 100.0 99.3 1.369 1.378 0.009 16 2 no 0.085 0 0
1 42 TRP QB 20 no 100.0 99.7 5.242 5.255 0.013 16 6 no 0.165 0 0
1 43 LYS QB 76 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0
1 43 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LYS QE 74 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 43 LYS QG 40 no 100.0 100.0 4.679 4.682 0.002 11 1 no 0.069 0 0
1 44 GLN QB 43 no 100.0 100.0 1.893 1.894 0.001 10 1 no 0.058 0 0
1 44 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.045 0 0
1 44 GLN QG 36 no 100.0 99.3 1.041 1.048 0.007 12 3 no 0.078 0 0
1 45 HIS QB 5 no 100.0 99.9 2.265 2.268 0.003 27 6 no 0.071 0 0
1 46 LYS QB 29 no 100.0 99.8 2.999 3.005 0.006 14 5 no 0.091 0 0
1 46 LYS QD 73 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.070 0 0
1 46 LYS QE 45 no 0.0 0.0 0.000 0.002 0.002 10 8 no 0.070 0 0
1 46 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLN QB 38 no 100.0 99.8 1.601 1.605 0.004 12 6 no 0.075 0 0
1 47 GLN QE 21 no 100.0 99.3 1.370 1.380 0.010 16 7 no 0.085 0 0
1 47 GLN QG 49 no 100.0 99.8 2.580 2.585 0.005 9 4 no 0.077 0 0
1 48 GLU QG 30 no 100.0 99.5 1.709 1.717 0.008 13 3 no 0.101 0 0
1 49 LEU QB 13 no 100.0 99.8 1.862 1.866 0.004 18 7 no 0.090 0 0
1 49 LEU QD 2 no 100.0 99.9 41.479 41.505 0.026 43 19 no 0.103 0 0
1 50 ILE QG 25 no 100.0 99.9 6.341 6.350 0.009 14 1 no 0.088 0 0
1 51 ASP QB 32 no 100.0 99.6 1.817 1.824 0.007 12 1 no 0.092 0 0
1 52 PHE QB 23 no 100.0 99.8 2.760 2.766 0.006 15 2 no 0.092 0 0
1 53 LEU QB 12 no 100.0 99.7 1.323 1.326 0.003 18 4 no 0.073 0 0
1 53 LEU QD 4 no 100.0 99.9 14.099 14.116 0.016 32 13 no 0.104 0 0
1 54 ASN QB 7 no 100.0 99.0 1.221 1.233 0.012 21 6 no 0.111 0 0
1 54 ASN QD 24 no 100.0 99.9 7.933 7.943 0.010 15 5 no 0.079 0 0
1 55 GLN QE 54 no 100.0 99.7 0.925 0.928 0.002 8 3 no 0.090 0 0
1 55 GLN QG 42 no 100.0 99.5 0.993 0.997 0.005 10 1 no 0.073 0 0
1 56 LEU QB 37 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.091 0 0
1 56 LEU QD 19 no 100.0 0.0 0.000 0.004 0.004 16 6 no 0.101 0 0
1 57 ASP QB 46 no 100.0 98.5 0.342 0.348 0.005 9 0 no 0.077 0 0
1 58 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 59 GLU QG 71 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.071 0 0
1 61 GLN QB 63 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.086 0 0
1 63 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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