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 |
|
|
460084 |
1x44   |
11211 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x44
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_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 0.012
_Stereo_assign_list.Total_e_high_states 253.716
_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 7 GLY QA 21 no 100.0 100.0 1.997 1.997 0.000 19 7 no 0.003 0 0
1 8 ILE QG 32 no 100.0 100.0 1.287 1.287 0.000 16 3 no 0.005 0 0
1 9 MET QB 43 no 100.0 100.0 5.159 5.159 0.000 14 2 no 0.003 0 0
1 9 MET QG 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 10 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.002 0 0
1 12 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.011 0 0
1 13 GLN QB 48 no 100.0 100.0 3.376 3.376 0.000 13 3 no 0.026 0 0
1 13 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 13 GLN QG 40 no 100.0 100.0 0.900 0.900 0.000 14 1 no 0.029 0 0
1 14 LEU QB 37 no 100.0 100.0 3.396 3.396 0.000 15 6 no 0.000 0 0
1 14 LEU QD 2 no 100.0 100.0 69.101 69.101 0.000 51 18 no 0.003 0 0
1 15 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 15 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASP QB 50 no 100.0 100.0 0.645 0.645 0.000 12 0 no 0.001 0 0
1 20 TYR QB 17 no 100.0 100.0 3.080 3.080 0.000 21 5 no 0.006 0 0
1 21 CYS QB 54 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.039 0 0
1 22 GLY QA 77 no 100.0 100.0 0.532 0.532 0.000 7 3 no 0.012 0 0
1 23 GLU QB 51 no 100.0 100.0 0.430 0.430 0.000 12 3 no 0.000 0 0
1 23 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.075 0 0
1 24 ARG QB 29 no 100.0 100.0 1.547 1.548 0.000 17 4 no 0.022 0 0
1 24 ARG QD 75 no 100.0 0.0 0.000 0.006 0.006 8 6 no 0.150 0 0
1 24 ARG QG 44 no 100.0 100.0 2.878 2.878 0.000 14 3 no 0.055 0 0
1 25 VAL QG 7 no 100.0 100.0 41.194 41.194 0.000 30 5 no 0.008 0 0
1 26 GLU QB 84 no 100.0 100.0 1.649 1.649 0.000 6 0 no 0.008 0 0
1 26 GLU QG 10 no 100.0 100.0 3.320 3.320 0.000 26 9 no 0.009 0 0
1 27 LEU QB 13 no 100.0 100.0 2.139 2.139 0.000 24 12 no 0.006 0 0
1 27 LEU QD 6 no 100.0 100.0 9.794 9.794 0.000 31 13 no 0.010 0 0
1 28 GLU QG 15 no 100.0 99.8 0.361 0.362 0.001 22 6 no 0.105 0 0
1 29 CYS QB 12 no 100.0 100.0 3.080 3.080 0.000 24 7 no 0.009 0 0
1 30 GLU QB 47 no 100.0 100.0 2.755 2.755 0.000 13 3 no 0.007 0 0
1 30 GLU QG 5 no 100.0 100.0 4.375 4.375 0.000 31 7 no 0.004 0 0
1 31 VAL QG 3 no 100.0 100.0 21.615 21.615 0.000 36 8 no 0.037 0 0
1 32 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.024 0 0
1 33 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 34 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 35 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ASN QB 83 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.072 0 0
1 38 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.001 0 0
1 39 LYS QB 28 no 100.0 100.0 1.464 1.464 0.000 17 4 no 0.003 0 0
1 39 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QE 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 39 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 TRP QB 14 no 100.0 100.0 1.928 1.928 0.000 23 5 no 0.005 0 0
1 41 PHE QB 25 no 100.0 100.0 2.523 2.523 0.000 18 4 no 0.007 0 0
1 42 LYS QB 42 no 100.0 100.0 1.261 1.261 0.000 14 2 no 0.013 0 0
1 42 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QE 82 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 43 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASN QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 44 GLY QA 78 no 100.0 100.0 1.515 1.515 0.000 7 4 no 0.015 0 0
1 45 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 45 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 GLU QG 36 no 100.0 100.0 2.092 2.092 0.000 15 2 no 0.007 0 0
1 47 ILE QG 27 no 100.0 100.0 3.697 3.697 0.000 17 2 no 0.019 0 0
1 48 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 49 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 49 PRO QD 39 no 100.0 99.9 0.818 0.819 0.001 14 0 no 0.036 0 0
1 49 PRO QG 26 no 100.0 100.0 1.156 1.156 0.000 17 2 no 0.006 0 0
1 50 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.019 0 0
1 51 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 52 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 53 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.017 0 0
1 54 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 56 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 57 ILE QG 22 no 100.0 100.0 1.358 1.358 0.000 18 3 no 0.000 0 0
1 58 ARG QB 55 no 100.0 100.0 1.207 1.207 0.000 11 0 no 0.005 0 0
1 58 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 58 ARG QG 69 no 100.0 100.0 0.876 0.876 0.000 8 2 no 0.010 0 0
1 59 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.022 0 0
1 60 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 GLU QG 68 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 61 GLY QA 33 no 100.0 100.0 1.099 1.099 0.000 16 4 no 0.008 0 0
1 62 LYS QB 18 no 100.0 100.0 1.295 1.295 0.000 21 11 no 0.029 0 0
1 62 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 62 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 62 LYS QG 46 no 100.0 100.0 1.730 1.730 0.000 14 5 no 0.017 0 0
1 63 LYS QB 62 no 100.0 100.0 1.871 1.871 0.000 9 4 no 0.009 0 0
1 63 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.004 0 0
1 63 LYS QG 73 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.132 0 0
1 64 HIS QB 20 no 100.0 100.0 2.778 2.778 0.000 20 5 no 0.000 0 0
1 65 ILE QG 24 no 100.0 100.0 2.747 2.747 0.000 18 4 no 0.009 0 0
1 66 LEU QB 8 no 100.0 100.0 3.454 3.454 0.000 30 11 no 0.006 0 0
1 66 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 32 14 no 0.005 0 0
1 67 ILE QG 49 no 100.0 100.0 0.324 0.324 0.000 13 4 no 0.000 0 0
1 68 ILE QG 16 no 100.0 100.0 1.796 1.796 0.000 22 7 no 0.009 0 0
1 69 GLU QB 76 no 100.0 100.0 1.872 1.872 0.000 7 0 no 0.000 0 0
1 69 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 70 GLY QA 56 no 100.0 100.0 1.332 1.332 0.000 11 3 no 0.000 0 0
1 73 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 73 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 78 GLU QB 61 no 100.0 100.0 2.689 2.689 0.000 9 1 no 0.000 0 0
1 78 GLU QG 31 no 100.0 100.0 2.469 2.469 0.000 17 7 no 0.009 0 0
1 79 TYR QB 30 no 100.0 100.0 1.342 1.342 0.000 17 5 no 0.001 0 0
1 81 VAL QG 1 no 100.0 100.0 15.161 15.161 0.000 51 13 no 0.007 0 0
1 82 MET QB 23 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.005 0 0
1 85 GLY QA 60 no 100.0 100.0 1.034 1.034 0.000 10 4 no 0.003 0 0
1 86 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 87 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 SER QB 9 no 100.0 100.0 1.665 1.665 0.000 30 14 no 0.002 0 0
1 89 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 91 LYS QG 57 no 100.0 100.0 0.671 0.671 0.000 11 4 no 0.000 0 0
1 92 LEU QB 19 no 100.0 100.0 2.520 2.520 0.000 20 4 no 0.002 0 0
1 92 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.011 0 0
1 94 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.010 0 0
1 95 ASP QB 35 no 100.0 100.0 1.347 1.347 0.000 15 0 no 0.049 0 0
1 96 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.026 0 0
1 97 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
stop_
save_
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