NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379515 |
1i0u   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1i0u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_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 1
_Stereo_assign_list.Total_e_low_states 0.521
_Stereo_assign_list.Total_e_high_states 26.085
_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 ASN QB 43 no 100.0 0.0 0.000 0.008 0.008 5 2 no 0.088 0 0
1 4 GLU QB 63 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.096 0 0
1 4 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 CYS QB 40 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.056 0 0
1 6 LEU QB 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.035 0 0
1 6 LEU QD 12 no 100.0 100.0 0.017 0.017 0.000 9 2 no 0.000 0 0
1 7 ASP QB 39 no 100.0 99.9 3.391 3.394 0.003 6 0 no 0.043 0 0
1 8 ASN QB 21 no 100.0 0.0 0.000 0.055 0.055 8 0 no 0.226 0 0
1 9 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 10 GLY QA 20 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.102 0 0
1 11 GLY QA 61 no 100.0 99.9 0.073 0.073 0.000 4 0 no 0.009 0 0
1 12 CYS QB 37 no 100.0 98.9 1.462 1.479 0.016 6 0 no 0.105 0 0
1 14 HIS QB 7 no 100.0 0.0 0.000 0.017 0.017 10 0 no 0.131 0 0
1 16 CYS QB 68 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.025 0 0
1 17 ASN QB 24 no 100.0 100.0 1.900 1.900 0.000 7 0 no 0.000 0 0
1 17 ASN QD 66 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.031 0 0
1 18 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 19 LEU QD 23 no 100.0 100.0 1.087 1.087 0.000 7 0 no 0.000 0 0
1 20 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ILE QG 84 no 100.0 100.0 0.432 0.432 0.000 2 0 no 0.000 0 0
1 22 GLY QA 36 no 100.0 0.0 0.000 0.035 0.035 6 0 no 0.188 0 0
1 23 TYR QB 6 no 100.0 98.9 0.706 0.714 0.008 10 0 no 0.090 0 0
1 24 GLU QB 58 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.145 0 0
1 25 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 26 LEU QB 57 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.085 0 0
1 26 LEU QD 69 no 100.0 100.0 0.019 0.019 0.000 3 2 no 0.000 0 0
1 27 CYS QB 67 no 100.0 99.3 0.755 0.760 0.005 3 0 no 0.072 0 0
1 28 PRO QB 83 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.117 0 0
1 28 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASP QB 56 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.091 0 0
1 30 GLY QA 55 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.070 0 0
1 31 PHE QB 5 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.060 0 0
1 32 GLN QB 81 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.095 0 0
1 32 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 34 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 CYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ASP QB 19 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.076 0 0
1 43 ASP QB 52 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.045 0 0
1 44 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 GLU QG 18 no 100.0 0.0 0.000 0.014 0.014 8 0 no 0.105 0 0
1 45 CYS QB 51 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.052 0 0
1 46 GLN QB 32 no 100.0 99.6 1.418 1.423 0.005 6 0 no 0.071 0 0
1 46 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 49 ASP QB 31 no 100.0 99.8 0.347 0.347 0.001 6 0 no 0.024 0 0
1 51 CYS QB 30 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.093 0 0
1 52 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLN QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 LEU QB 75 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.056 0 0
1 54 LEU QD 29 no 100.0 100.0 1.608 1.608 0.000 6 0 no 0.000 0 0
1 55 CYS QB 10 no 100.0 92.1 0.025 0.028 0.002 9 0 no 0.047 0 0
1 57 ASN QB 4 no 100.0 99.3 0.443 0.446 0.003 10 0 no 0.056 0 0
1 57 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 9 no 100.0 100.0 1.937 1.937 0.000 9 0 no 0.000 0 0
1 59 GLU QB 3 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 60 GLY QA 16 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.061 0 0
1 62 TYR QB 8 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 63 LYS QB 48 no 100.0 0.0 0.000 0.057 0.057 4 0 no 0.224 0 0
1 63 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 CYS QB 46 no 100.0 98.9 0.780 0.789 0.009 4 0 no 0.088 0 0
1 65 GLN QB 45 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.109 0 0
1 66 CYS QB 15 no 100.0 96.0 1.437 1.497 0.060 8 0 no 0.225 0 0
1 67 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 69 GLY QA 25 no 100.0 0.0 0.000 0.009 0.009 7 1 no 0.095 0 0
1 70 PHE QB 1 no 100.0 99.9 1.438 1.440 0.002 12 0 no 0.037 0 0
1 71 GLN QB 27 no 100.0 98.5 0.815 0.828 0.013 6 0 no 0.097 0 0
1 72 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 LEU QD 22 no 100.0 100.0 0.193 0.193 0.000 7 0 no 0.000 0 0
1 73 ASP QB 13 no 100.0 100.0 4.086 4.086 0.000 8 0 no 0.000 0 0
1 74 PRO QB 87 no 100.0 100.0 0.634 0.634 0.000 1 0 no 0.000 0 0
1 74 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 77 LYS QB 26 no 100.0 87.6 0.376 0.429 0.053 6 0 no 0.229 0 0
1 77 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 VAL QG 64 no 100.0 100.0 0.185 0.185 0.000 4 1 no 0.000 0 0
stop_
save_
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