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 |
|
|
440806 |
2k9k   |
15988 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k9k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.225
_Stereo_assign_list.Total_e_high_states 155.187
_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 16 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 18 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 MET QG 34 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.104 0 0
1 21 PRO QB 9 no 100.0 100.0 6.453 6.453 0.000 17 6 no 0.053 0 0
1 21 PRO QD 13 no 100.0 99.8 0.860 0.862 0.002 15 5 no 0.104 0 0
1 21 PRO QG 3 no 100.0 99.8 3.139 3.143 0.005 24 10 no 0.093 0 0
1 22 LEU QB 47 no 100.0 100.0 1.246 1.246 0.000 5 1 no 0.000 0 0
1 22 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 TYR QB 8 no 100.0 100.0 5.339 5.341 0.002 17 5 no 0.093 0 0
1 23 TYR QD 92 no 70.0 100.0 0.021 0.021 0.000 2 0 no 0.000 0 0
1 24 ARG QB 14 no 100.0 100.0 2.868 2.869 0.001 15 9 no 0.053 0 0
1 24 ARG QD 28 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.044 0 0
1 24 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 27 PRO QB 36 no 100.0 100.0 0.676 0.676 0.000 7 0 no 0.047 0 0
1 27 PRO QD 22 no 65.0 99.9 0.264 0.265 0.000 11 4 no 0.052 0 0
1 27 PRO QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 VAL QG 16 no 100.0 100.0 14.052 14.052 0.000 12 0 no 0.044 0 0
1 29 TYR QB 38 no 100.0 99.8 1.475 1.478 0.002 7 2 no 0.152 0 0
1 30 PRO QD 19 no 95.0 99.8 0.365 0.366 0.001 11 1 no 0.058 0 0
1 30 PRO QG 29 no 100.0 99.7 0.453 0.454 0.001 8 0 no 0.120 0 0
1 34 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LEU QD 27 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.152 0 0
1 35 LYS QB 62 no 100.0 99.9 0.638 0.638 0.000 4 0 no 0.061 0 0
1 36 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 37 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 38 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 39 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.009 0 0
1 40 GLY QA 7 no 100.0 98.5 2.471 2.508 0.037 17 5 no 0.312 0 0
1 41 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 41 PHE QD 75 no 50.0 10.6 0.721 6.802 6.080 3 0 yes 3.446 20 20
1 44 LEU QB 6 no 100.0 99.9 3.783 3.787 0.004 17 1 no 0.117 0 0
1 44 LEU QD 1 no 100.0 100.0 27.817 27.826 0.009 30 5 no 0.138 0 0
1 45 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.016 0 0
1 46 PHE QB 4 no 100.0 99.9 1.122 1.124 0.001 19 2 no 0.056 0 0
1 46 PHE QD 97 no 100.0 100.0 0.654 0.654 0.000 1 0 no 0.000 0 0
1 46 PHE QE 96 no 25.0 100.0 0.055 0.055 0.000 1 0 no 0.000 0 0
1 49 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLY QA 37 no 100.0 100.0 3.567 3.567 0.000 7 1 no 0.039 0 0
1 53 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QG 60 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.217 0 0
1 56 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 57 ILE QG 46 no 100.0 99.6 0.990 0.994 0.004 5 1 no 0.105 0 0
1 58 ASN QB 26 no 100.0 100.0 5.955 5.955 0.000 10 2 no 0.035 0 0
1 58 ASN QD 86 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.205 0 0
1 59 VAL QG 59 no 100.0 0.0 0.000 0.040 0.040 4 0 no 0.392 0 0
1 60 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 61 ASP QB 10 no 100.0 100.0 3.437 3.437 0.000 16 0 no 0.021 0 0
1 63 ASN QB 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.182 0 0
1 63 ASN QD 98 no 100.0 96.8 0.948 0.979 0.031 1 1 no 0.312 0 0
1 64 PRO QD 5 no 100.0 65.3 8.259 12.656 4.398 19 5 yes 2.746 4 4
1 64 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 67 MET QB 24 no 0.0 0.0 0.000 0.008 0.008 10 0 no 0.211 0 0
1 68 PHE QB 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 68 PHE QD 68 yes 80.0 65.3 2.912 4.463 1.551 4 1 yes 2.348 4 8
1 69 GLU QB 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.153 0 0
1 69 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.025 0 0
1 71 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 73 MET QB 25 no 100.0 99.9 2.109 2.111 0.003 10 1 no 0.124 0 0
1 73 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 74 GLN QB 67 no 100.0 100.0 0.436 0.436 0.000 4 1 no 0.000 0 0
1 74 GLN QG 18 no 100.0 100.0 1.012 1.012 0.000 11 1 no 0.000 0 0
1 76 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QD 2 no 100.0 100.0 14.694 14.694 0.000 28 7 no 0.027 0 0
1 77 LYS QB 80 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.275 0 0
1 77 LYS QE 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 79 TRP QB 11 no 100.0 99.8 4.960 4.971 0.011 16 5 no 0.155 0 0
1 80 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.027 0 0
1 81 TYR QB 15 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.091 0 0
1 82 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 82 GLN QG 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 83 PRO QB 23 no 100.0 99.9 0.479 0.479 0.000 10 0 no 0.048 0 0
1 83 PRO QD 21 no 100.0 99.9 1.829 1.831 0.002 11 4 no 0.153 0 0
1 83 PRO QG 39 no 100.0 100.0 5.593 5.594 0.001 7 3 no 0.079 0 0
1 84 GLN QG 33 no 100.0 100.0 2.205 2.205 0.001 8 4 no 0.079 0 0
1 85 ILE QG 42 no 100.0 100.0 1.078 1.078 0.000 6 0 no 0.031 0 0
1 86 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QB 51 no 95.0 99.5 0.245 0.246 0.001 4 0 no 0.156 0 0
1 91 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 GLU QG 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 94 PRO QD 35 no 100.0 99.9 0.513 0.513 0.001 7 0 no 0.077 0 0
1 94 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 96 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 96 GLN QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 VAL QG 20 no 100.0 99.9 1.372 1.373 0.001 11 2 no 0.067 0 0
1 100 VAL QG 44 no 25.0 100.0 0.009 0.009 0.000 6 2 no 0.000 0 0
1 101 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 102 PHE QB 17 no 100.0 100.0 3.614 3.615 0.001 12 1 no 0.058 0 0
1 102 PHE QD 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 103 LYS QE 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 103 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 104 ILE QG 12 no 100.0 100.0 2.273 2.274 0.001 15 2 no 0.063 0 0
1 106 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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