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 |
|
|
561549 |
2lvx   |
18592 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lvx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.866
_Stereo_assign_list.Total_e_high_states 61.749
_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 11 ARG QB 19 no 100.0 100.0 0.605 0.605 0.000 11 4 no 0.021 0 0
1 11 ARG QD 13 no 100.0 99.9 1.906 1.908 0.002 13 4 no 0.080 0 0
1 11 ARG QG 45 no 100.0 99.4 1.246 1.253 0.007 5 1 no 0.128 0 0
1 12 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLY QA 43 yes 100.0 96.7 1.666 1.722 0.056 5 0 no 0.408 0 0
1 15 GLY QA 56 no 100.0 100.0 0.366 0.366 0.000 3 0 no 0.000 0 0
1 16 TYR QB 23 no 100.0 99.6 0.616 0.618 0.002 10 4 no 0.072 0 0
1 18 TYR QB 17 no 100.0 100.0 2.427 2.428 0.001 11 1 no 0.064 0 0
1 19 LYS QB 3 no 100.0 98.5 0.530 0.538 0.008 17 4 no 0.116 0 0
1 19 LYS QG 28 no 100.0 99.8 0.419 0.420 0.001 9 0 no 0.075 0 0
1 22 PHE QB 34 no 100.0 100.0 1.940 1.940 0.000 8 0 no 0.051 0 0
1 24 GLU QB 21 no 100.0 99.9 3.480 3.482 0.002 10 2 no 0.087 0 0
1 24 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.075 0 0
1 25 ASN QB 27 no 100.0 100.0 2.827 2.827 0.000 9 0 no 0.043 0 0
1 27 PHE QB 30 no 100.0 99.3 0.297 0.299 0.002 9 4 no 0.106 0 0
1 28 GLN QB 42 no 100.0 100.0 0.592 0.592 0.000 5 0 no 0.000 0 0
1 28 GLN QG 10 no 100.0 99.4 1.614 1.623 0.009 14 4 no 0.127 0 0
1 29 ASP QB 33 no 100.0 98.2 1.259 1.282 0.023 8 0 no 0.193 0 0
1 32 LEU QB 12 no 100.0 100.0 1.999 1.999 0.000 13 3 no 0.078 0 0
1 34 GLY QA 2 no 100.0 95.1 0.834 0.878 0.043 18 5 no 0.340 0 0
1 35 ASN QB 37 no 100.0 100.0 0.232 0.232 0.000 7 1 no 0.021 0 0
1 36 PHE QB 14 no 100.0 99.8 0.544 0.545 0.001 12 0 no 0.063 0 0
1 39 GLN QB 51 no 0.0 0.0 0.000 0.009 0.009 4 0 no 0.155 0 0
1 40 GLU QG 59 no 80.0 99.4 0.731 0.735 0.004 3 1 no 0.162 0 0
1 41 GLY QA 44 no 100.0 99.4 0.511 0.514 0.003 5 1 no 0.148 0 0
1 44 LEU QB 26 no 100.0 99.9 0.427 0.427 0.000 9 0 no 0.039 0 0
1 45 LYS QB 40 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.101 0 0
1 45 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 TYR QB 7 no 100.0 99.4 2.107 2.120 0.014 15 3 no 0.148 0 0
1 47 GLU QB 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 47 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASN QB 53 no 40.0 10.2 0.018 0.173 0.155 4 1 no 0.511 0 2
1 49 GLY QA 18 no 100.0 98.9 3.107 3.142 0.035 11 2 no 0.292 0 0
1 50 GLN QB 22 no 90.0 99.9 0.125 0.125 0.000 10 3 no 0.035 0 0
1 50 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.078 0 0
1 52 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 TRP QB 49 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.142 0 0
1 54 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 55 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QB 58 no 100.0 99.7 1.232 1.236 0.004 3 1 no 0.273 0 0
1 56 PRO QG 57 no 100.0 100.0 1.266 1.266 0.000 3 1 no 0.029 0 0
1 57 HIS QB 9 no 100.0 100.0 1.595 1.595 0.000 14 1 no 0.000 0 0
1 58 ARG QB 6 no 100.0 99.9 1.221 1.222 0.002 15 3 no 0.072 0 0
1 58 ARG QG 4 no 100.0 99.8 3.637 3.645 0.009 16 6 no 0.121 0 0
1 65 GLU QB 38 no 100.0 99.8 0.073 0.073 0.000 7 2 no 0.031 0 0
1 65 GLU QG 41 no 100.0 100.0 2.465 2.466 0.001 6 1 no 0.055 0 0
1 66 CYS QB 11 no 100.0 95.9 0.313 0.327 0.013 13 3 no 0.176 0 0
1 67 GLY QA 8 no 90.0 100.0 0.033 0.033 0.000 15 8 no 0.000 0 0
1 69 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LEU QB 36 no 75.0 58.6 0.000 0.001 0.000 7 0 no 0.073 0 0
1 77 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLU QG 47 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.112 0 0
1 79 GLN QB 20 no 100.0 100.0 1.843 1.843 0.000 10 1 no 0.019 0 0
1 81 CYS QB 24 no 100.0 95.9 0.326 0.341 0.014 10 6 no 0.152 0 0
1 82 GLU QB 60 no 100.0 100.0 0.014 0.014 0.000 3 2 no 0.152 0 0
1 82 GLU QG 54 no 100.0 0.0 0.000 0.380 0.380 4 2 yes 1.763 3 3
1 83 TYR QB 16 no 100.0 100.0 0.518 0.518 0.000 11 0 no 0.049 0 0
1 84 LEU QB 39 no 100.0 100.0 0.074 0.074 0.000 6 0 no 0.000 0 0
1 86 LYS QB 25 no 100.0 100.0 0.991 0.991 0.000 9 0 no 0.011 0 0
1 86 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 MET QB 32 no 100.0 100.0 1.610 1.610 0.000 8 0 no 0.000 0 0
1 87 MET QG 5 no 100.0 100.0 0.740 0.740 0.000 15 0 no 0.030 0 0
1 88 LYS QB 1 no 100.0 99.5 5.020 5.046 0.026 20 7 no 0.158 0 0
1 88 LYS QD 31 no 50.0 34.1 0.009 0.027 0.018 9 5 no 0.158 0 0
1 88 LYS QG 35 no 100.0 99.9 4.376 4.381 0.005 8 2 no 0.113 0 0
1 90 PRO QB 61 no 100.0 100.0 0.037 0.037 0.000 2 0 no 0.000 0 0
1 90 PRO QD 15 no 100.0 100.0 0.735 0.735 0.000 11 0 no 0.000 0 0
1 93 CYS QB 29 no 100.0 99.9 0.331 0.332 0.000 9 1 no 0.037 0 0
stop_
save_
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