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 |
|
|
439292 |
2k6a   |
15863 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k6a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 9.8
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 6.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.914
_Stereo_assign_list.Total_e_high_states 12.310
_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 SER QB 55 no 90.0 89.3 0.030 0.034 0.004 4 0 no 0.596 0 1
1 5 ILE QG 32 no 55.0 75.3 0.441 0.585 0.145 9 1 no 0.801 0 6
1 6 GLY QA 19 no 35.0 79.3 0.022 0.028 0.006 12 6 no 0.341 0 0
1 7 PRO QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 7 PRO QD 10 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 8 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 8 ASN QD 52 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 10 CYS QB 12 no 15.0 100.0 0.010 0.010 0.000 14 3 no 0.000 0 0
1 11 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 TYR QB 5 yes 95.0 85.7 0.114 0.133 0.019 17 5 no 0.459 0 0
1 16 LYS QB 14 no 85.0 40.9 0.065 0.159 0.094 14 6 no 0.310 0 0
1 16 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 17 PRO QB 11 no 100.0 93.8 1.331 1.418 0.087 15 7 no 0.025 0 0
1 17 PRO QD 2 yes 95.0 69.5 0.111 0.160 0.049 23 14 no 0.459 0 0
1 17 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 TYR QB 8 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.000 0 0
1 19 CYS QB 24 no 100.0 100.0 0.004 0.004 0.000 10 1 no 0.270 0 0
1 20 CYS QB 16 no 95.0 59.3 1.665 2.809 1.144 13 2 yes 1.397 1 1
1 21 GLN QB 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 21 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 21 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 MET QB 20 no 100.0 91.5 0.004 0.004 0.000 11 0 no 0.280 0 0
1 23 MET QG 59 no 100.0 98.9 0.001 0.001 0.000 1 1 no 0.155 0 0
1 25 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 SER QB 37 no 90.0 68.7 0.096 0.140 0.044 8 2 yes 1.013 1 3
1 28 SER QB 34 no 100.0 99.3 0.021 0.021 0.000 9 3 no 0.459 0 0
1 29 LEU QB 33 yes 90.0 93.3 1.506 1.614 0.108 9 2 no 0.546 0 1
1 30 GLY QA 36 yes 100.0 98.9 0.105 0.106 0.001 8 1 no 0.155 0 0
1 31 CYS QB 23 no 5.0 100.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 34 GLY QA 21 yes 100.0 99.9 0.174 0.174 0.000 11 4 no 0.037 0 0
1 36 ILE QG 31 no 90.0 87.7 0.014 0.016 0.002 9 0 no 0.440 0 0
1 37 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 38 SER QB 27 no 10.0 99.9 0.006 0.006 0.000 10 2 no 0.012 0 0
1 39 GLN QB 38 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.010 0 0
1 39 GLN QE 51 no 30.0 96.4 0.167 0.174 0.006 5 3 no 0.347 0 0
1 39 GLN QG 13 no 95.0 30.6 0.000 0.001 0.001 14 6 no 0.126 0 0
1 40 CYS QB 15 no 35.0 93.0 0.082 0.089 0.006 13 1 no 0.264 0 0
1 41 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 LYS QE 58 no 95.0 65.3 0.002 0.002 0.001 1 1 no 0.127 0 0
1 46 CYS QB 17 no 95.0 48.5 0.043 0.090 0.046 13 7 no 0.127 0 0
1 47 CYS QB 9 no 100.0 100.0 0.012 0.012 0.000 16 8 no 0.410 0 0
1 48 LYS QB 3 yes 95.0 99.9 1.733 1.735 0.002 19 9 no 0.118 0 0
1 48 LYS QE 50 no 80.0 7.5 0.010 0.138 0.127 5 3 no 0.000 0 0
1 48 LYS QG 56 no 35.0 98.3 0.031 0.031 0.001 3 3 no 0.088 0 0
1 49 ASP QB 6 no 80.0 60.3 0.053 0.087 0.035 17 10 yes 1.299 1 1
1 50 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 53 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 53 ASN QD 41 no 100.0 100.0 0.033 0.033 0.000 7 4 no 0.383 0 0
1 55 GLY QA 49 no 15.0 25.9 0.042 0.164 0.121 5 1 no 0.538 0 1
1 56 ASN QB 28 no 15.0 100.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 56 ASN QD 47 no 100.0 100.0 0.010 0.010 0.000 6 3 no 0.364 0 0
1 59 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 60 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ILE QG 26 no 95.0 85.8 0.075 0.087 0.012 10 2 no 0.000 0 0
1 62 ASN QB 4 no 100.0 97.9 0.050 0.051 0.001 18 10 no 0.706 0 2
1 62 ASN QD 35 no 100.0 100.0 0.061 0.061 0.000 9 4 no 0.657 0 2
1 65 ASN QB 7 no 55.0 60.0 0.227 0.379 0.152 16 6 yes 1.684 3 5
1 65 ASN QD 1 no 40.0 2.0 0.034 1.732 1.698 27 16 no 0.151 0 0
1 66 CYS QB 25 no 10.0 76.7 0.010 0.013 0.003 10 2 no 0.127 0 0
stop_
save_
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