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 |
|
|
449870 |
2pjf   |
5117 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2pjf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.2
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.535
_Stereo_assign_list.Total_e_high_states 21.366
_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 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 CYS QB 17 no 55.0 99.5 0.198 0.199 0.001 11 3 no 0.073 0 0
1 6 CYS QB 31 no 65.0 95.1 0.015 0.016 0.001 7 2 no 0.102 0 0
1 7 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 SER QB 32 no 90.0 100.0 0.528 0.528 0.000 7 4 no 0.020 0 0
1 9 PRO QB 59 no 60.0 100.0 0.098 0.098 0.000 2 0 no 0.005 0 0
1 10 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASN QB 36 no 5.0 99.0 0.051 0.051 0.001 6 2 no 0.073 0 0
1 11 ASN QD 2 no 75.0 99.9 0.090 0.091 0.000 22 17 no 0.031 0 0
1 12 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 CYS QB 11 no 55.0 98.9 0.339 0.343 0.004 14 9 no 0.136 0 0
1 14 CYS QB 33 no 70.0 100.0 0.058 0.058 0.000 6 1 no 0.000 0 0
1 15 ASP QB 7 no 100.0 99.9 2.297 2.299 0.002 15 0 no 0.087 0 0
1 19 CYS QB 16 no 90.0 99.6 0.401 0.402 0.002 11 3 no 0.121 0 0
1 20 LYS QB 29 no 100.0 99.9 1.024 1.025 0.001 7 0 no 0.061 0 0
1 21 LEU QD 1 no 100.0 98.3 1.062 1.080 0.018 26 11 no 0.472 0 0
1 22 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.040 0 0
1 23 PRO QD 49 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.040 0 0
1 24 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 26 GLN QB 12 no 5.0 87.4 0.061 0.069 0.009 13 2 no 0.353 0 0
1 26 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 26 GLN QG 24 no 100.0 62.8 0.402 0.641 0.239 9 1 yes 0.641 0 10
1 27 CYS QB 3 no 100.0 99.9 1.390 1.391 0.001 21 8 no 0.050 0 0
1 28 GLY QA 4 no 35.0 77.1 0.023 0.030 0.007 21 12 no 0.126 0 0
1 29 GLU QB 15 no 75.0 99.5 1.568 1.576 0.008 12 7 no 0.126 0 0
1 29 GLU QG 38 no 100.0 59.1 0.000 0.000 0.000 5 4 no 0.011 0 0
1 30 GLY QA 25 no 100.0 97.0 0.338 0.349 0.011 9 2 no 0.203 0 0
1 31 LEU QB 19 no 100.0 98.6 0.952 0.966 0.014 11 4 no 0.203 0 0
1 32 CYS QB 35 no 15.0 99.8 0.062 0.062 0.000 6 2 no 0.042 0 0
1 33 CYS QB 9 no 60.0 98.4 0.280 0.285 0.005 14 2 no 0.097 0 0
1 34 GLU QB 28 no 45.0 100.0 0.151 0.151 0.000 7 0 no 0.002 0 0
1 35 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 CYS QB 8 no 45.0 96.0 0.268 0.280 0.011 15 3 no 0.165 0 0
1 37 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PHE QB 27 no 100.0 99.8 1.806 1.810 0.003 7 0 no 0.148 0 0
1 39 SER QB 18 no 75.0 100.0 0.630 0.630 0.000 11 4 no 0.025 0 0
1 42 GLY QA 21 no 100.0 99.9 0.997 0.998 0.001 10 4 no 0.091 0 0
1 43 LYS QG 20 no 75.0 99.2 0.712 0.718 0.006 11 6 no 0.292 0 0
1 45 CYS QB 14 no 95.0 80.7 0.438 0.542 0.105 12 4 no 0.845 0 3
1 46 ARG QD 44 no 45.0 100.0 0.168 0.168 0.000 4 2 no 0.024 0 0
1 47 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0
1 48 PRO QD 42 yes 100.0 99.4 0.110 0.111 0.001 4 0 no 0.112 0 0
1 52 MET QB 45 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 52 MET QG 50 no 25.0 100.0 0.032 0.032 0.000 3 3 no 0.000 0 0
1 53 PRO QB 53 no 95.0 99.9 0.017 0.017 0.000 2 0 no 0.578 0 1
1 53 PRO QD 10 no 25.0 98.4 0.032 0.033 0.001 14 7 no 0.104 0 0
1 54 ASP QB 22 no 100.0 99.9 0.693 0.694 0.001 9 0 no 0.056 0 0
1 55 ASP QB 34 no 25.0 99.8 0.021 0.021 0.000 6 2 no 0.024 0 0
1 56 ARG QB 37 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.058 0 0
1 56 ARG QD 30 no 85.0 100.0 0.379 0.379 0.000 7 2 no 0.013 0 0
1 57 CYS QB 6 no 80.0 97.5 0.202 0.207 0.005 16 4 no 0.170 0 0
1 59 GLY QA 41 no 70.0 100.0 0.050 0.050 0.000 4 0 no 0.000 0 0
1 60 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 26 no 55.0 99.9 0.262 0.263 0.000 7 0 no 0.062 0 0
1 63 ASP QB 23 no 100.0 100.0 1.457 1.457 0.000 9 1 no 0.034 0 0
1 64 CYS QB 5 no 95.0 92.5 0.973 1.052 0.078 18 7 no 0.294 0 0
1 65 PRO QB 51 yes 100.0 99.9 0.119 0.119 0.000 2 0 no 0.040 0 0
1 65 PRO QD 13 no 100.0 26.4 0.000 0.001 0.001 13 7 no 0.091 0 0
1 65 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 66 ARG QB 39 no 20.0 99.9 0.074 0.074 0.000 4 0 no 0.034 0 0
1 67 TYR QB 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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