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 |
|
|
496331 |
2l7k   |
17359 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l7k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_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 0.163
_Stereo_assign_list.Total_e_high_states 31.718
_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 1 MET QG 67 no 100.0 0.0 0.000 0.005 0.005 4 4 no 0.291 0 0
1 2 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 3 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 LEU QD 7 no 100.0 98.3 1.325 1.347 0.022 33 2 no 0.203 0 0
1 6 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 7 GLU QG 45 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.081 0 0
1 8 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 GLU QG 16 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.101 0 0
1 10 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.055 0 0
1 10 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 11 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 LEU QD 2 no 100.0 99.9 6.663 6.671 0.008 41 3 no 0.156 0 0
1 12 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 LEU QD 11 no 100.0 100.0 4.156 4.156 0.000 22 1 no 0.067 0 0
1 14 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 16 ASN QD 28 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.182 0 0
1 17 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.019 0 0
1 18 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.099 0 0
1 19 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LYS QB 12 no 70.0 98.1 0.696 0.709 0.013 20 6 no 0.191 0 0
1 20 LYS QD 14 no 100.0 0.0 0.000 0.015 0.015 14 0 no 0.290 0 0
1 20 LYS QE 22 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.109 0 0
1 21 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 ARG QG 34 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.202 0 0
1 22 GLY QA 66 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.197 0 0
1 23 LEU QD 3 no 100.0 99.7 3.462 3.474 0.012 41 5 no 0.347 0 0
1 24 MET QG 25 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.095 0 0
1 25 GLU QB 65 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.197 0 0
1 25 GLU QG 48 no 0.0 0.0 0.000 0.007 0.007 6 4 no 0.202 0 0
1 26 ASN QD 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.040 0 0
1 27 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 28 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.053 0 0
1 28 ASN QD 17 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.102 0 0
1 31 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 31 LEU QD 8 no 95.0 99.9 1.375 1.376 0.001 28 8 no 0.103 0 0
1 32 PRO QB 51 no 75.0 100.0 0.350 0.350 0.000 5 0 no 0.000 0 0
1 32 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 36 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 38 MET QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 MET QG 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.084 0 0
1 39 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 39 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 39 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 41 LEU QB 15 no 35.0 100.0 0.024 0.024 0.000 13 5 no 0.000 0 0
1 41 LEU QD 4 no 100.0 100.0 5.336 5.337 0.001 39 14 no 0.101 0 0
1 43 LYS QE 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.063 0 0
1 44 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 46 LEU QD 1 no 100.0 99.5 2.329 2.342 0.012 42 10 no 0.177 0 0
1 48 LYS QB 20 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.152 0 0
1 48 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 51 PRO QB 63 no 100.0 100.0 0.252 0.252 0.000 4 3 no 0.000 0 0
1 51 PRO QD 13 no 40.0 100.0 0.007 0.007 0.000 18 3 no 0.000 0 0
1 52 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 LEU QD 6 no 100.0 99.7 2.726 2.734 0.008 37 16 no 0.241 0 0
1 54 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.040 0 0
1 57 TYR QB 9 no 90.0 100.0 0.320 0.320 0.000 27 10 no 0.007 0 0
1 59 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLU QG 35 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.316 0 0
1 60 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 60 LEU QD 5 no 95.0 99.3 2.188 2.203 0.015 37 12 no 0.291 0 0
1 62 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PHE QB 19 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.157 0 0
1 68 VAL QG 10 no 95.0 96.6 0.247 0.256 0.009 23 0 no 0.212 0 0
1 69 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QD 27 no 90.0 100.0 0.101 0.101 0.000 8 0 no 0.000 0 0
stop_
save_
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