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 |
|
|
607427 |
5kgz   |
30107 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5kgz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 13.3
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 33.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 167.550
_Stereo_assign_list.Total_e_high_states 297.446
_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 4 LEU QB 32 no 100.0 100.0 0.123 0.123 0.000 4 0 no 0.000 0 0
1 4 LEU QD 22 no 100.0 100.0 0.021 0.021 0.000 7 0 no 0.256 0 0
1 6 GLU QB 10 no 35.0 0.3 0.038 13.690 13.653 14 5 yes 3.567 47 62
1 6 GLU QG 5 no 70.0 5.1 2.632 51.214 48.582 18 5 yes 4.835 115 181
1 8 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASN QB 12 no 15.0 100.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 10 ASN QD 21 no 75.0 0.0 0.000 52.589 52.589 8 8 yes 3.396 90 104
1 12 VAL QG 1 yes 100.0 85.6 9.953 11.628 1.675 27 6 yes 1.303 20 20
1 13 GLN QB 15 no 100.0 69.8 3.025 4.335 1.310 10 0 yes 1.266 4 40
1 13 GLN QE 35 no 100.0 72.1 1.936 2.685 0.749 3 2 yes 1.650 7 9
1 13 GLN QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QB 26 no 100.0 59.0 22.599 38.282 15.683 6 3 yes 4.139 35 35
1 16 GLN QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 17 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QE 45 no 100.0 59.3 1.400 2.358 0.959 1 1 yes 1.498 5 5
1 17 GLN QG 16 no 100.0 98.4 3.683 3.743 0.060 10 5 no 0.281 0 0
1 18 HIS QB 13 yes 75.0 7.1 0.101 1.418 1.317 11 1 yes 2.028 8 11
1 19 ASP QB 24 no 0.0 0.0 0.000 1.199 1.199 6 0 yes 2.124 8 12
1 21 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QB 23 no 100.0 0.0 0.000 0.068 0.068 6 0 no 0.473 0 0
1 22 LYS QE 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 18 no 10.0 0.0 0.000 3.389 3.389 8 0 yes 2.103 27 43
1 23 LEU QD 4 no 75.0 83.8 0.245 0.293 0.047 19 1 no 0.834 0 1
1 24 GLY QA 19 no 90.0 84.9 0.268 0.316 0.048 8 1 no 0.834 0 1
1 26 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 29 no 100.0 0.0 0.000 0.061 0.061 4 0 no 0.451 0 0
1 28 VAL QG 2 yes 100.0 99.6 11.082 11.122 0.040 25 0 no 0.513 0 1
1 29 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 VAL QG 6 no 50.0 0.5 0.015 2.885 2.870 16 0 yes 1.618 21 28
1 33 ASN QB 9 no 90.0 93.4 0.989 1.059 0.070 14 2 no 0.445 0 0
1 34 GLY QA 20 no 100.0 85.8 3.650 4.253 0.603 8 3 yes 1.014 1 24
1 35 VAL QG 8 yes 100.0 100.0 0.655 0.655 0.000 14 1 no 0.000 0 0
1 37 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 38 LEU QB 33 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.058 0 0
1 38 LEU QD 3 no 100.0 22.0 4.342 19.713 15.372 24 11 no 0.002 0 0
1 39 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 40 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QD 37 no 0.0 0.0 0.000 0.379 0.379 2 0 yes 1.175 6 6
1 40 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 42 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.006 0 0
1 42 PHE QD 11 yes 100.0 79.5 26.492 33.317 6.826 14 7 yes 3.196 20 20
1 42 PHE QE 7 yes 100.0 100.0 31.540 31.540 0.000 15 8 no 0.010 0 0
1 44 PHE QD 34 no 95.0 100.0 5.108 5.108 0.000 3 2 no 0.007 0 0
stop_
save_
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