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 |
|
|
635139 |
6ffq   |
34227 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ffq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_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 0.185
_Stereo_assign_list.Total_e_high_states 275.922
_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 3 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QG 66 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.257 0 0
1 4 TYR QB 16 no 100.0 99.9 5.025 5.028 0.003 16 9 no 0.103 0 0
1 6 GLU QB 35 no 100.0 99.9 1.919 1.921 0.002 10 1 no 0.056 0 0
1 7 ILE QG 10 no 100.0 100.0 3.816 3.817 0.001 20 3 no 0.058 0 0
1 9 LEU QB 21 no 100.0 99.9 6.475 6.483 0.008 15 6 no 0.120 0 0
1 9 LEU QD 23 no 100.0 0.0 0.000 0.003 0.003 14 6 no 0.096 0 0
1 10 PRO QB 39 no 100.0 99.8 1.347 1.350 0.003 9 1 no 0.101 0 0
1 10 PRO QD 69 no 100.0 100.0 1.343 1.344 0.001 3 2 no 0.041 0 0
1 11 PHE QB 9 no 100.0 100.0 8.282 8.284 0.002 20 3 no 0.120 0 0
1 12 SER QB 27 no 100.0 99.9 1.310 1.312 0.002 12 4 no 0.054 0 0
1 13 TYR QB 44 no 100.0 99.9 1.997 1.999 0.003 8 2 no 0.098 0 0
1 14 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLY QA 55 no 100.0 100.0 0.823 0.823 0.000 6 0 no 0.000 0 0
1 17 GLY QA 43 no 100.0 99.9 1.220 1.221 0.002 8 0 no 0.076 0 0
1 18 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QG 34 no 100.0 100.0 3.134 3.135 0.001 10 0 no 0.056 0 0
1 19 TYR QB 32 no 100.0 99.9 1.237 1.238 0.001 11 3 no 0.078 0 0
1 20 TYR QB 38 no 100.0 100.0 3.823 3.824 0.001 9 0 no 0.053 0 0
1 21 TRP QB 12 no 100.0 100.0 4.099 4.099 0.000 17 3 no 0.033 0 0
1 22 LYS QB 36 no 100.0 100.0 1.413 1.413 0.000 10 2 no 0.046 0 0
1 22 LYS QD 48 no 100.0 100.0 2.441 2.441 0.000 7 3 no 0.016 0 0
1 22 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 LYS QG 11 no 100.0 99.9 4.228 4.232 0.004 18 7 no 0.099 0 0
1 24 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QE 54 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0
1 25 GLN QG 47 no 0.0 0.0 0.000 0.005 0.005 8 4 no 0.138 0 0
1 26 PHE QB 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.040 0 0
1 27 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASN QB 63 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.115 0 0
1 31 ASN QD 79 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 32 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 TRP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 TYR QB 62 no 100.0 100.0 3.325 3.326 0.000 4 0 no 0.042 0 0
1 37 VAL QG 42 no 10.0 0.0 0.000 0.011 0.011 8 0 no 0.124 0 0
1 38 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 SER QB 56 no 100.0 0.0 0.000 0.007 0.007 6 4 no 0.145 0 0
1 40 TRP QB 68 no 100.0 100.0 1.368 1.368 0.000 3 0 no 0.072 0 0
1 41 ASN QB 14 no 100.0 99.8 5.390 5.400 0.009 17 7 no 0.099 0 0
1 41 ASN QD 46 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.094 0 0
1 42 LEU QB 13 no 100.0 99.9 8.504 8.511 0.007 17 6 no 0.124 0 0
1 42 LEU QD 2 no 100.0 100.0 28.337 28.343 0.005 32 9 no 0.085 0 0
1 43 ASP QB 20 no 100.0 99.8 3.351 3.357 0.006 15 6 no 0.094 0 0
1 44 LEU QB 28 no 100.0 99.9 1.239 1.240 0.001 12 7 no 0.047 0 0
1 44 LEU QD 4 no 100.0 99.9 5.261 5.264 0.003 28 11 no 0.080 0 0
1 45 LEU QB 25 no 100.0 99.9 2.324 2.326 0.002 13 3 no 0.080 0 0
1 45 LEU QD 5 no 100.0 100.0 26.478 26.481 0.003 24 6 no 0.081 0 0
1 46 GLU QB 8 no 100.0 99.8 4.795 4.805 0.011 20 2 no 0.137 0 0
1 47 ILE QG 22 no 100.0 100.0 2.355 2.356 0.001 14 1 no 0.071 0 0
1 49 GLY QA 74 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.077 0 0
1 51 ASP QB 52 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.098 0 0
1 52 TYR QB 45 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.081 0 0
1 55 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 56 TRP QB 41 no 100.0 99.8 4.166 4.173 0.007 8 0 no 0.155 0 0
1 57 VAL QG 3 no 100.0 100.0 8.674 8.676 0.002 29 5 no 0.051 0 0
1 59 GLN QB 30 no 100.0 99.6 0.603 0.605 0.003 11 0 no 0.082 0 0
1 59 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 GLN QG 61 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.104 0 0
1 60 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 61 GLN QB 19 no 100.0 100.0 1.584 1.584 0.001 15 5 no 0.050 0 0
1 61 GLN QE 37 no 100.0 100.0 1.934 1.935 0.001 10 4 no 0.043 0 0
1 62 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 67 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 69 TYR QB 40 no 100.0 100.0 0.875 0.875 0.000 8 0 no 0.000 0 0
1 70 TRP QB 33 no 100.0 100.0 1.654 1.654 0.000 10 0 no 0.025 0 0
1 71 TYR QB 29 no 100.0 99.7 0.975 0.978 0.002 11 0 no 0.090 0 0
1 72 ILE QG 24 no 100.0 100.0 6.175 6.175 0.001 13 2 no 0.048 0 0
1 73 HIS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 74 TYR QB 18 no 100.0 100.0 4.637 4.639 0.002 15 5 no 0.065 0 0
1 75 LYS QB 15 no 100.0 99.9 3.232 3.237 0.004 17 8 no 0.094 0 0
1 75 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.009 0 0
1 77 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 78 VAL QG 6 no 100.0 100.0 18.074 18.081 0.007 23 5 no 0.084 0 0
1 80 TRP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 81 GLY QA 7 no 100.0 99.9 6.669 6.676 0.007 22 8 no 0.097 0 0
1 82 HIS QB 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 83 VAL QG 1 no 100.0 100.0 63.176 63.184 0.008 45 9 no 0.098 0 0
1 84 GLU QB 67 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.079 0 0
1 85 ILE QG 17 no 100.0 99.9 4.677 4.682 0.004 15 4 no 0.059 0 0
1 86 LYS QB 31 no 100.0 100.0 0.564 0.564 0.000 11 2 no 0.043 0 0
1 86 LYS QE 57 no 100.0 0.0 0.000 0.002 0.002 6 6 no 0.144 0 0
1 86 LYS QG 26 no 100.0 99.9 1.407 1.409 0.002 13 4 no 0.144 0 0
stop_
save_
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