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 |
|
|
473977 |
2ktn   |
16709 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ktn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 7.1
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 57.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1077.051
_Stereo_assign_list.Total_e_high_states 1223.726
_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 23 no 40.0 100.0 0.024 0.024 0.000 2 0 no 0.001 0 0
1 4 LEU QB 21 yes 100.0 100.0 0.434 0.434 0.000 3 0 no 0.000 0 0
1 4 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 ILE QG 20 no 85.0 76.0 0.001 0.001 0.000 3 0 no 0.050 0 0
1 10 LEU QB 16 no 100.0 99.9 0.086 0.086 0.000 4 0 no 0.044 0 0
1 12 LYS QB 19 no 95.0 33.1 9.106 27.516 18.411 3 0 yes 5.381 20 20
1 12 LYS QG 7 no 80.0 14.7 6.533 44.480 37.947 8 2 yes 5.883 74 76
1 13 PRO QB 3 no 95.0 15.3 30.404 198.990 168.586 10 7 yes 9.489 92 97
1 13 PRO QD 18 no 100.0 90.0 1.186 1.317 0.131 4 4 no 0.133 0 0
1 13 PRO QG 24 no 90.0 27.3 10.793 39.512 28.719 2 2 yes 9.013 16 16
1 14 LEU QB 15 no 60.0 97.0 0.298 0.307 0.009 4 0 no 0.155 0 0
1 15 GLY QA 10 no 60.0 0.4 0.389 104.080 103.691 6 0 yes 11.962 32 35
1 16 ASN QB 9 no 100.0 99.7 0.519 0.521 0.002 7 4 no 0.152 0 0
1 16 ASN QD 13 no 100.0 99.9 0.182 0.182 0.000 5 4 no 0.046 0 0
1 17 ASN QB 5 no 55.0 4.6 3.463 74.576 71.113 9 6 yes 8.298 36 38
1 17 ASN QD 17 no 100.0 98.0 0.306 0.312 0.006 4 4 no 0.000 0 0
1 18 GLY QA 1 no 60.0 1.5 5.522 356.821 351.299 11 3 yes 16.121 133 135
1 19 TYR QB 25 no 100.0 18.9 20.106 106.467 86.360 1 0 yes 13.012 20 20
1 21 CYS QB 11 no 75.0 28.4 5.455 19.233 13.777 6 2 yes 3.337 37 56
1 23 VAL QG 22 no 100.0 49.3 22.585 45.829 23.244 2 0 yes 7.551 16 17
1 25 LYS QB 14 no 100.0 100.0 0.422 0.422 0.000 4 0 no 0.000 0 0
1 25 LYS QD 12 no 100.0 21.0 9.804 46.718 36.914 5 0 yes 4.920 60 80
1 25 LYS QE 28 no 50.0 0.6 0.266 45.615 45.349 1 1 yes 6.395 20 20
1 29 PRO QB 4 no 100.0 55.6 4.428 7.971 3.543 9 5 yes 2.505 20 40
1 29 PRO QD 2 no 100.0 4.0 0.010 0.263 0.253 10 4 yes 0.514 0 20
1 30 SER QB 8 no 95.0 13.0 10.284 78.840 68.556 7 3 yes 7.746 60 60
1 31 CYS QB 6 yes 100.0 99.4 2.612 2.628 0.016 8 0 no 0.126 0 0
1 32 ASN QB 27 no 50.0 7.1 1.460 20.583 19.123 1 1 yes 5.026 20 20
stop_
save_
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