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 |
|
|
535843 |
2loj   |
18214 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2loj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_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 0.183
_Stereo_assign_list.Total_e_high_states 97.883
_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 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 9 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 10 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 39 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.176 0 0
1 14 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QB 32 no 100.0 94.3 0.137 0.145 0.008 8 4 no 0.235 0 0
1 20 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 21 LEU QD 42 no 55.0 98.8 0.279 0.283 0.003 5 0 no 0.220 0 0
1 22 PRO QB 43 no 100.0 99.9 1.571 1.572 0.001 5 1 no 0.139 0 0
1 22 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLU QG 36 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.214 0 0
1 26 ARG QG 17 no 80.0 97.7 0.443 0.453 0.011 14 5 no 0.253 0 0
1 27 ARG QB 24 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.207 0 0
1 27 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 VAL QG 4 no 100.0 100.0 16.303 16.305 0.002 29 4 no 0.094 0 0
1 29 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 33 LEU QD 6 no 100.0 100.0 9.220 9.221 0.000 28 8 no 0.040 0 0
1 34 LEU QB 20 no 100.0 100.0 0.687 0.687 0.000 12 6 no 0.000 0 0
1 34 LEU QD 2 no 100.0 100.0 11.786 11.789 0.002 37 21 no 0.130 0 0
1 35 GLY QA 23 no 65.0 100.0 0.044 0.044 0.000 11 4 no 0.000 0 0
1 36 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 39 LYS QB 10 no 100.0 98.6 0.275 0.279 0.004 22 6 no 0.163 0 0
1 40 VAL QG 5 no 100.0 99.8 6.611 6.625 0.014 28 6 no 0.253 0 0
1 41 ILE QG 14 no 100.0 99.9 0.263 0.263 0.000 17 3 no 0.068 0 0
1 42 ILE QG 21 no 90.0 99.3 1.820 1.832 0.012 11 3 no 0.160 0 0
1 43 ASP QB 19 no 100.0 99.6 1.909 1.916 0.007 12 1 no 0.187 0 0
1 44 HIS QB 27 no 80.0 89.0 0.003 0.003 0.000 9 0 no 0.173 0 0
1 45 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASN QD 53 no 100.0 99.6 1.333 1.338 0.005 3 0 no 0.175 0 0
1 47 GLN QB 26 no 80.0 98.4 0.049 0.050 0.001 9 0 no 0.115 0 0
1 48 GLU QB 29 no 100.0 99.5 0.191 0.192 0.001 8 1 no 0.072 0 0
1 48 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 TYR QB 18 no 100.0 98.7 1.300 1.317 0.018 13 4 no 0.295 0 0
1 50 LEU QB 22 no 100.0 100.0 0.863 0.863 0.000 11 4 no 0.003 0 0
1 50 LEU QD 1 no 100.0 100.0 5.505 5.507 0.001 37 12 no 0.100 0 0
1 51 LEU QB 16 no 100.0 100.0 1.020 1.020 0.000 17 9 no 0.034 0 0
1 51 LEU QD 3 no 100.0 99.9 15.938 15.947 0.009 32 16 no 0.160 0 0
1 52 ARG QB 11 no 100.0 99.5 2.832 2.845 0.013 19 6 no 0.187 0 0
1 52 ARG QG 13 no 95.0 97.9 0.021 0.022 0.000 18 8 no 0.078 0 0
1 53 LYS QB 25 no 100.0 99.2 0.112 0.113 0.001 10 4 no 0.119 0 0
1 53 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.028 0 0
1 53 LYS QG 15 no 100.0 98.7 0.357 0.362 0.005 17 7 no 0.133 0 0
1 58 LYS QB 28 no 35.0 79.1 0.017 0.021 0.004 9 1 no 0.189 0 0
1 59 LEU QB 30 no 100.0 100.0 0.001 0.001 0.000 8 4 no 0.078 0 0
1 59 LEU QD 7 no 100.0 100.0 10.189 10.189 0.001 28 14 no 0.081 0 0
1 60 LEU QB 12 no 100.0 99.6 2.099 2.108 0.009 19 10 no 0.187 0 0
1 60 LEU QD 9 no 100.0 99.4 3.995 4.021 0.025 24 8 no 0.189 0 0
1 61 LEU QD 8 no 100.0 99.7 0.527 0.529 0.002 24 6 no 0.147 0 0
1 63 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LYS QE 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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