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 |
|
|
395656 |
1ryj   |
5106 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ryj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.095
_Stereo_assign_list.Total_e_high_states 13.596
_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 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 4 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 5 MET QB 20 no 80.0 98.6 0.097 0.098 0.001 17 6 no 0.079 0 0
1 5 MET QG 37 no 15.0 98.8 0.024 0.025 0.000 13 3 no 0.070 0 0
1 6 LYS QB 31 no 25.0 98.9 0.042 0.042 0.000 14 4 no 0.056 0 0
1 6 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.032 0 0
1 7 PHE QB 21 no 40.0 74.7 0.004 0.006 0.001 16 0 no 0.099 0 0
1 9 VAL QG 45 no 25.0 99.8 0.124 0.124 0.000 11 1 no 0.064 0 0
1 12 ASP QB 61 no 25.0 100.0 0.020 0.020 0.000 7 0 no 0.000 0 0
1 13 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LYS QB 13 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.021 0 0
1 15 LYS QD 69 no 45.0 99.1 0.059 0.059 0.001 6 0 no 0.046 0 0
1 15 LYS QG 9 no 10.0 98.3 0.032 0.033 0.001 20 4 no 0.052 0 0
1 16 LYS QB 63 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.025 0 0
1 17 ILE QG 39 no 40.0 99.9 0.243 0.243 0.000 12 0 no 0.064 0 0
1 18 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 GLU QB 52 no 45.0 100.0 0.349 0.349 0.000 9 2 no 0.000 0 0
1 20 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QB 46 no 100.0 100.0 0.001 0.001 0.000 11 6 no 0.056 0 0
1 23 PRO QD 33 no 60.0 100.0 0.445 0.445 0.000 14 10 no 0.000 0 0
1 23 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 24 ARG QD 50 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.153 0 0
1 25 ARG QB 40 no 40.0 100.0 0.078 0.078 0.000 12 2 no 0.007 0 0
1 25 ARG QD 65 no 65.0 99.3 0.255 0.257 0.002 7 3 no 0.114 0 0
1 25 ARG QG 44 no 100.0 85.5 0.003 0.003 0.000 11 1 no 0.198 0 0
1 26 ILE QG 7 no 20.0 39.2 0.002 0.006 0.004 22 10 no 0.142 0 0
1 27 LYS QB 26 no 95.0 29.4 0.002 0.006 0.004 15 4 no 0.156 0 0
1 28 ASP QB 23 no 20.0 92.4 0.059 0.064 0.005 16 5 no 0.153 0 0
1 29 VAL QG 5 no 100.0 100.0 1.587 1.587 0.000 23 4 no 0.055 0 0
1 30 LEU QB 54 no 15.0 100.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 30 LEU QD 10 no 70.0 99.0 0.052 0.053 0.001 20 7 no 0.052 0 0
1 32 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 32 GLU QG 80 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QD 30 no 100.0 100.0 0.545 0.545 0.000 14 3 no 0.011 0 0
1 34 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ILE QG 24 no 5.0 99.3 0.001 0.001 0.000 16 6 no 0.009 0 0
1 36 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.028 0 0
1 36 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.005 0 0
1 36 PRO QG 51 no 45.0 100.0 0.199 0.199 0.000 10 6 no 0.038 0 0
1 37 ILE QG 14 no 60.0 99.2 0.153 0.154 0.001 18 8 no 0.071 0 0
1 38 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 38 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 40 VAL QG 1 no 95.0 98.5 1.199 1.217 0.018 27 10 no 0.224 0 0
1 41 VAL QG 34 no 70.0 99.7 0.135 0.136 0.000 13 0 no 0.093 0 0
1 42 VAL QG 36 no 75.0 100.0 0.395 0.395 0.000 13 2 no 0.019 0 0
1 43 LYS QB 3 no 100.0 99.6 1.001 1.005 0.004 26 7 no 0.143 0 0
1 43 LYS QD 11 no 80.0 98.7 0.378 0.383 0.005 20 10 no 0.141 0 0
1 43 LYS QG 4 no 100.0 99.2 0.334 0.337 0.003 26 9 no 0.130 0 0
1 44 LYS QB 16 no 75.0 99.7 0.138 0.138 0.000 18 10 no 0.061 0 0
1 44 LYS QD 47 no 5.0 97.1 0.001 0.001 0.000 11 8 no 0.023 0 0
1 44 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 15 7 no 0.000 0 0
1 45 ASN QD 59 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.087 0 0
1 46 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 GLN QB 49 no 30.0 99.5 0.084 0.084 0.000 10 3 no 0.061 0 0
1 48 ILE QG 38 no 30.0 91.0 0.023 0.025 0.002 13 5 no 0.128 0 0
1 49 VAL QG 8 no 65.0 85.1 0.015 0.017 0.003 22 11 no 0.142 0 0
1 50 ILE QG 6 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.040 0 0
1 51 ASP QB 19 no 15.0 99.0 0.158 0.159 0.002 17 5 no 0.071 0 0
1 52 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 52 GLU QG 64 no 30.0 99.8 0.304 0.304 0.001 7 3 no 0.090 0 0
1 53 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 18 9 no 0.000 0 0
1 53 GLU QG 18 no 70.0 99.8 0.073 0.073 0.000 18 11 no 0.043 0 0
1 54 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.041 0 0
1 54 GLU QG 57 no 10.0 91.5 0.004 0.004 0.000 8 2 no 0.077 0 0
1 55 ILE QG 2 no 30.0 98.2 0.016 0.017 0.000 26 6 no 0.055 0 0
1 56 PHE QB 67 no 25.0 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 57 ASP QB 41 no 10.0 99.6 0.019 0.020 0.000 12 3 no 0.033 0 0
1 58 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 60 ILE QG 35 no 15.0 95.8 0.052 0.054 0.002 13 2 no 0.093 0 0
1 62 GLU QB 42 no 30.0 90.2 0.037 0.042 0.004 12 4 no 0.143 0 0
1 63 VAL QG 12 no 100.0 99.9 3.805 3.810 0.004 19 2 no 0.131 0 0
1 64 ILE QG 29 no 0.0 0.0 0.000 0.004 0.004 14 3 no 0.141 0 0
1 65 ARG QB 25 no 30.0 98.9 0.142 0.144 0.002 15 4 no 0.133 0 0
1 65 ARG QG 27 no 100.0 4.0 0.001 0.014 0.014 15 7 no 0.224 0 0
1 66 VAL QG 43 no 50.0 100.0 0.810 0.810 0.000 11 0 no 0.000 0 0
1 67 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 68 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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