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 |
|
|
427112 |
2hj8   |
7223 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hj8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_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 0.056
_Stereo_assign_list.Total_e_high_states 87.457
_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 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 4 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 5 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.008 0 0
1 5 LEU QD 4 no 100.0 100.0 6.467 6.468 0.001 27 10 no 0.064 0 0
1 6 SER QB 71 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.099 0 0
1 7 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 8 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 15 3 no 0.037 0 0
1 8 LEU QD 22 no 95.0 99.8 0.649 0.650 0.001 12 3 no 0.059 0 0
1 9 VAL QG 5 no 100.0 100.0 6.397 6.397 0.000 24 7 no 0.043 0 0
1 10 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 10 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.044 0 0
1 10 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 11 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 11 ASN QD 29 no 55.0 99.6 0.308 0.309 0.001 11 8 no 0.087 0 0
1 12 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.040 0 0
1 12 ASN QD 44 no 50.0 99.4 0.113 0.114 0.001 10 6 no 0.099 0 0
1 13 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QB 45 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.087 0 0
1 15 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 15 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 16 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 20 GLU QG 69 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.118 0 0
1 21 VAL QG 1 no 100.0 100.0 8.543 8.543 0.000 32 15 no 0.034 0 0
1 22 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 23 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.061 0 0
1 23 LEU QD 15 no 100.0 99.9 1.377 1.378 0.001 15 7 no 0.071 0 0
1 25 GLN QB 38 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.098 0 0
1 25 GLN QE 11 no 10.0 94.7 0.021 0.022 0.001 16 8 no 0.059 0 0
1 25 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 VAL QG 2 no 100.0 100.0 4.990 4.990 0.000 29 7 no 0.019 0 0
1 29 HIS QB 37 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.098 0 0
1 30 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 30 LEU QD 6 no 100.0 100.0 3.444 3.444 0.000 22 12 no 0.018 0 0
1 31 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0
1 31 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 32 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 33 GLN QE 28 no 5.0 60.2 0.000 0.001 0.000 11 8 no 0.058 0 0
1 33 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 34 VAL QG 7 no 100.0 100.0 3.054 3.054 0.000 18 2 no 0.018 0 0
1 35 SER QB 31 no 0.0 0.0 0.000 0.008 0.008 10 0 no 0.168 0 0
1 36 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
1 37 LEU QD 27 no 50.0 100.0 0.831 0.831 0.000 11 4 no 0.013 0 0
1 38 GLU QB 73 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.105 0 0
1 38 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.018 0 0
1 40 VAL QG 8 no 100.0 99.9 18.595 18.608 0.014 18 7 no 0.139 0 0
1 41 GLN QB 34 no 95.0 100.0 0.209 0.209 0.000 10 4 no 0.028 0 0
1 41 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.002 0 0
1 44 LEU QD 20 no 100.0 99.9 2.201 2.202 0.001 14 6 no 0.076 0 0
1 45 PHE QB 46 no 65.0 99.8 0.086 0.087 0.000 9 3 no 0.043 0 0
1 46 TRP QB 61 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 47 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.037 0 0
1 47 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.046 0 0
1 49 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.013 0 0
1 50 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLU QG 67 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.097 0 0
1 51 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 53 PRO QB 66 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 53 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 53 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 54 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.014 0 0
1 54 LEU QD 3 no 100.0 100.0 3.130 3.130 0.001 29 14 no 0.048 0 0
1 55 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 55 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 56 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 57 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.040 0 0
1 57 GLN QE 30 no 75.0 99.9 0.351 0.351 0.000 11 10 no 0.040 0 0
1 57 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 58 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.010 0 0
1 58 LEU QD 10 no 100.0 100.0 3.202 3.202 0.000 17 10 no 0.089 0 0
1 59 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 59 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.010 0 0
1 60 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.019 0 0
1 60 LEU QD 21 no 95.0 100.0 1.439 1.439 0.000 14 8 no 0.059 0 0
1 62 GLU QB 63 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.057 0 0
1 63 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.010 0 0
1 65 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.020 0 0
1 65 LEU QD 14 no 100.0 100.0 11.235 11.236 0.001 15 7 no 0.064 0 0
1 66 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 66 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 67 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.033 0 0
1 68 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 68 LEU QD 62 no 25.0 100.0 0.131 0.131 0.000 7 3 no 0.017 0 0
1 69 SER QB 16 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.061 0 0
1 71 VAL QG 9 no 100.0 100.0 3.703 3.703 0.000 18 8 no 0.000 0 0
1 72 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 73 MET QB 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.033 0 0
1 73 MET QG 17 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.046 0 0
1 74 ASN QB 23 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.131 0 0
1 74 ASN QD 24 no 5.0 16.2 0.000 0.001 0.000 12 6 no 0.058 0 0
1 75 LEU QD 13 no 100.0 100.0 6.926 6.927 0.000 15 7 no 0.043 0 0
1 76 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
stop_
save_
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