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 |
|
|
609823 |
2n8f   |
25848 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n8f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_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 0.051
_Stereo_assign_list.Total_e_high_states 250.853
_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 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 4 CYS QB 40 no 100.0 100.0 2.112 2.112 0.000 7 0 no 0.005 0 0
1 5 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QB 27 no 100.0 100.0 2.126 2.126 0.000 9 0 no 0.013 0 0
1 6 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 7 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.036 0 0
1 9 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 10 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 12 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 15 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASP QB 79 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 18 CYS QB 23 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.030 0 0
1 19 CYS QB 38 no 100.0 100.0 1.427 1.427 0.000 8 3 no 0.003 0 0
1 20 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 20 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 21 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LEU QB 7 no 100.0 100.0 3.193 3.194 0.000 22 9 no 0.030 0 0
1 22 LEU QD 1 no 100.0 100.0 34.578 34.578 0.000 37 13 no 0.043 0 0
1 23 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 23 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.010 0 0
1 24 CYS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.035 0 0
1 26 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 28 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 32 GLU QG 76 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 33 VAL QG 20 no 100.0 0.0 0.000 0.005 0.005 12 0 no 0.205 0 0
1 34 CYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 VAL QG 3 no 100.0 100.0 25.448 25.451 0.003 34 9 no 0.119 0 0
1 36 PRO QB 73 no 100.0 100.0 1.737 1.738 0.000 4 3 no 0.042 0 0
1 36 PRO QD 24 no 100.0 100.0 0.502 0.502 0.000 10 5 no 0.043 0 0
1 37 ILE QG 15 no 100.0 100.0 2.084 2.084 0.000 16 4 no 0.010 0 0
1 38 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 38 PRO QD 59 no 100.0 100.0 0.287 0.287 0.000 4 0 no 0.000 0 0
1 38 PRO QG 58 no 100.0 100.0 0.375 0.375 0.000 4 0 no 0.009 0 0
1 39 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 PHE QB 22 no 100.0 99.8 0.555 0.556 0.001 10 0 no 0.044 0 0
1 41 CYS QB 26 no 100.0 100.0 2.220 2.220 0.000 9 0 no 0.022 0 0
1 42 LEU QB 12 no 100.0 100.0 6.545 6.546 0.001 17 8 no 0.050 0 0
1 42 LEU QD 2 no 100.0 100.0 37.073 37.073 0.000 35 13 no 0.031 0 0
1 43 VAL QG 5 no 100.0 100.0 19.389 19.391 0.002 24 7 no 0.140 0 0
1 44 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QG 14 no 100.0 100.0 3.921 3.921 0.000 16 2 no 0.024 0 0
1 46 LYS QB 17 no 100.0 100.0 3.138 3.138 0.000 15 6 no 0.044 0 0
1 46 LYS QD 32 no 100.0 100.0 1.644 1.644 0.000 9 2 no 0.011 0 0
1 46 LYS QE 84 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.140 0 0
1 46 LYS QG 16 no 100.0 100.0 2.604 2.604 0.001 15 4 no 0.057 0 0
1 47 GLN QB 31 no 100.0 100.0 1.912 1.912 0.000 9 2 no 0.009 0 0
1 47 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 47 GLN QG 9 no 100.0 100.0 2.960 2.960 0.000 19 4 no 0.019 0 0
1 48 CYS QB 34 no 100.0 100.0 4.404 4.404 0.000 9 3 no 0.041 0 0
1 49 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QB 13 no 100.0 99.3 1.698 1.710 0.012 17 9 no 0.146 0 0
1 51 ARG QD 70 no 100.0 0.0 0.000 0.010 0.010 4 2 no 0.146 0 0
1 51 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 53 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ARG QG 43 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.113 0 0
1 54 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.003 0 0
1 55 CYS QB 8 no 100.0 100.0 2.010 2.010 0.000 20 9 no 0.056 0 0
1 56 CYS QB 29 no 100.0 100.0 4.905 4.905 0.000 9 1 no 0.031 0 0
1 58 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 59 LEU QB 11 no 100.0 100.0 2.120 2.120 0.000 18 8 no 0.037 0 0
1 59 LEU QD 6 no 100.0 0.0 0.000 0.004 0.004 22 6 no 0.123 0 0
1 60 GLU QG 28 no 100.0 100.0 0.762 0.762 0.000 9 1 no 0.001 0 0
1 61 CYS QB 21 no 100.0 100.0 4.726 4.726 0.000 12 1 no 0.048 0 0
1 62 TRP QB 19 no 100.0 100.0 1.815 1.815 0.000 13 3 no 0.019 0 0
1 63 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 68 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LYS QG 42 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 70 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 71 VAL QG 4 no 100.0 100.0 59.485 59.486 0.001 32 6 no 0.045 0 0
1 72 CYS QB 10 no 100.0 100.0 4.696 4.696 0.000 18 3 no 0.023 0 0
1 74 PRO QB 33 no 100.0 100.0 2.955 2.955 0.000 9 3 no 0.011 0 0
1 74 PRO QD 30 no 100.0 100.0 0.335 0.335 0.000 9 2 no 0.013 0 0
1 74 PRO QG 41 no 100.0 99.9 2.172 2.174 0.002 6 0 no 0.057 0 0
1 75 ILE QG 18 no 100.0 100.0 2.892 2.892 0.000 14 5 no 0.003 0 0
stop_
save_
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