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 |
|
|
449898 |
2pji   |
7400 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2pji
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.311
_Stereo_assign_list.Total_e_high_states 15.349
_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 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 CYS QB 17 no 75.0 92.0 1.164 1.266 0.102 13 3 no 0.465 0 0
1 6 CYS QB 24 no 45.0 98.6 0.060 0.061 0.001 10 3 no 0.072 0 0
1 7 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 SER QB 31 no 75.0 100.0 0.540 0.540 0.000 9 4 no 0.012 0 0
1 9 PRO QB 51 no 70.0 100.0 0.265 0.265 0.000 3 0 no 0.014 0 0
1 10 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASN QB 34 no 10.0 98.9 0.104 0.105 0.001 6 2 no 0.117 0 0
1 11 ASN QD 4 no 75.0 99.8 0.213 0.214 0.000 22 17 no 0.056 0 0
1 12 PRO QB 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 CYS QB 8 no 65.0 98.5 0.301 0.306 0.005 17 10 no 0.139 0 0
1 14 CYS QB 38 no 15.0 86.6 0.001 0.001 0.000 5 0 no 0.048 0 0
1 15 ASP QB 7 no 100.0 99.2 0.329 0.332 0.003 18 0 no 0.101 0 0
1 19 CYS QB 16 no 35.0 38.4 0.037 0.096 0.059 13 3 no 0.374 0 0
1 20 LYS QB 28 no 100.0 99.6 1.028 1.032 0.005 9 0 no 0.116 0 0
1 21 LEU QD 1 no 100.0 96.6 0.646 0.669 0.023 37 13 no 0.280 0 0
1 22 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.013 0 0
1 23 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QD 53 no 5.0 97.7 0.000 0.000 0.000 3 2 no 0.013 0 0
1 24 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 26 GLN QB 12 no 15.0 99.7 0.258 0.259 0.001 15 2 no 0.083 0 0
1 26 GLN QE 49 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.059 0 0
1 26 GLN QG 30 no 100.0 98.8 0.468 0.474 0.006 9 1 no 0.264 0 0
1 27 CYS QB 2 no 100.0 99.7 0.985 0.988 0.003 23 8 no 0.090 0 0
1 28 GLY QA 3 no 45.0 81.3 0.101 0.124 0.023 23 12 no 0.269 0 0
1 29 GLU QB 15 no 75.0 99.0 2.067 2.088 0.021 14 7 no 0.177 0 0
1 29 GLU QG 41 no 100.0 12.9 0.000 0.000 0.000 5 4 no 0.028 0 0
1 30 GLY QA 23 no 100.0 99.5 0.340 0.341 0.002 11 2 no 0.173 0 0
1 31 LEU QB 14 no 25.0 88.5 0.045 0.051 0.006 15 4 no 0.173 0 0
1 32 CYS QB 33 no 50.0 100.0 0.076 0.076 0.000 6 2 no 0.006 0 0
1 33 CYS QB 9 no 85.0 98.4 0.369 0.375 0.006 16 2 no 0.181 0 0
1 34 GLU QB 27 no 45.0 99.9 0.218 0.218 0.000 9 0 no 0.062 0 0
1 35 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 CYS QB 11 no 60.0 91.8 0.137 0.149 0.012 16 4 no 0.173 0 0
1 37 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 37 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 38 PHE QB 26 no 100.0 99.7 1.906 1.913 0.007 9 0 no 0.132 0 0
1 39 SER QB 18 no 90.0 100.0 0.668 0.669 0.000 13 4 no 0.045 0 0
1 42 GLY QA 22 no 100.0 99.9 0.602 0.602 0.000 11 2 no 0.072 0 0
1 43 LYS QG 20 no 20.0 94.9 0.139 0.146 0.007 12 6 no 0.172 0 0
1 45 CYS QB 10 no 100.0 95.0 0.049 0.051 0.003 16 4 no 0.081 0 0
1 46 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ILE QG 59 no 25.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 49 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 50 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.086 0 0
1 51 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 52 MET QG 45 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.199 0 0
1 53 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 54 ASP QB 6 no 45.0 99.0 0.053 0.053 0.001 18 0 no 0.083 0 0
1 55 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.027 0 0
1 56 ARG QD 40 no 40.0 100.0 0.021 0.021 0.000 5 2 no 0.009 0 0
1 57 CYS QB 13 no 80.0 99.2 0.478 0.482 0.004 15 4 no 0.101 0 0
1 60 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 32 no 80.0 99.9 0.312 0.312 0.000 8 0 no 0.025 0 0
1 63 ASP QB 21 no 100.0 99.9 0.870 0.871 0.001 11 1 no 0.052 0 0
1 64 CYS QB 5 no 35.0 67.7 0.016 0.023 0.007 20 7 no 0.172 0 0
1 65 PRO QB 43 yes 100.0 100.0 0.113 0.113 0.000 4 0 no 0.020 0 0
1 65 PRO QD 19 no 100.0 84.9 0.002 0.002 0.000 13 7 no 0.081 0 0
1 65 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ARG QB 42 no 35.0 99.5 0.047 0.047 0.000 4 0 no 0.059 0 0
1 67 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 68 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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