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 |
|
|
437674 |
2k3i   |
15762 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k3i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 9.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18.772
_Stereo_assign_list.Total_e_high_states 54.994
_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 1 MET QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 72 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.274 0 0
1 9 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 CYS QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ILE QG 111 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.121 0 0
1 18 ASP QB 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 19 ILE QG 71 no 90.0 0.0 0.000 0.008 0.008 6 0 no 0.199 0 0
1 22 VAL QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ILE QG 97 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0
1 24 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASN QB 59 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.089 0 0
1 25 ASN QD 70 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.186 0 0
1 26 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ASN QB 95 no 100.0 0.0 0.000 0.437 0.437 4 0 yes 1.531 2 10
1 27 ASN QD 109 no 0.0 0.0 0.000 0.223 0.223 2 0 yes 1.026 1 7
1 28 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 30 SER QB 18 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.141 0 0
1 31 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.072 0 0
1 31 LYS QD 69 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.231 0 0
1 31 LYS QE 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 31 LYS QG 46 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.084 0 0
1 32 PHE QB 17 no 100.0 0.0 0.000 0.205 0.205 14 4 no 0.000 0 0
1 33 SER QB 57 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.115 0 0
1 34 ARG QB 33 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.156 0 0
1 34 ARG QD 32 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.077 0 0
1 34 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PHE QB 36 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.055 0 0
1 36 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0
1 39 ARG QB 11 no 100.0 0.0 0.000 0.012 0.012 18 4 no 0.300 0 0
1 39 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 39 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.037 0 0
1 40 GLU QB 40 no 100.0 82.6 0.069 0.083 0.015 9 0 no 0.154 0 0
1 40 GLU QG 68 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.226 0 0
1 41 GLU QB 12 no 100.0 0.0 0.000 0.004 0.004 18 6 no 0.129 0 0
1 41 GLU QG 9 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.062 0 0
1 43 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QG 14 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.037 0 0
1 44 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 46 MET QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 LYS QB 38 no 100.0 0.0 0.000 0.016 0.016 10 6 no 0.009 0 0
1 48 LYS QD 29 no 0.0 0.0 0.000 0.371 0.371 12 6 no 0.190 0 0
1 48 LYS QE 76 no 100.0 0.0 0.000 0.082 0.082 6 6 no 0.000 0 0
1 48 LYS QG 28 no 0.0 0.0 0.000 1.656 1.656 12 4 no 0.073 0 0
1 49 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 LEU QD 1 no 100.0 94.5 6.835 7.235 0.400 50 12 yes 1.243 2 11
1 50 LYS QB 67 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.126 0 0
1 50 LYS QD 66 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.270 0 0
1 50 LYS QE 75 no 0.0 0.0 0.000 0.214 0.214 6 4 no 0.094 0 0
1 50 LYS QG 35 no 100.0 0.0 0.000 0.705 0.705 10 4 yes 1.959 4 8
1 51 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 GLU QG 64 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.180 0 0
1 52 LEU QB 16 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.112 0 0
1 52 LEU QD 7 no 45.0 10.8 0.513 4.756 4.243 31 10 yes 2.706 22 39
1 57 SER QB 10 no 100.0 0.0 0.000 0.006 0.006 18 0 no 0.318 0 0
1 58 SER QB 91 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.117 0 0
1 60 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 61 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 64 SER QB 24 no 100.0 0.0 0.000 0.004 0.004 12 2 no 0.118 0 0
1 65 VAL QG 4 no 95.0 63.2 0.655 1.037 0.382 42 10 yes 1.659 4 4
1 67 TYR QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QB 55 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.078 0 0
1 68 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.077 0 0
1 68 LYS QG 88 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.225 0 0
1 69 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 70 LYS QB 23 no 0.0 0.0 0.000 0.025 0.025 12 2 no 0.251 0 0
1 70 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ASP QB 86 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.119 0 0
1 72 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.023 0 0
1 72 LEU QD 6 no 100.0 98.8 6.231 6.304 0.073 33 10 no 0.821 0 2
1 73 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.054 0 0
1 74 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 75 GLN QB 21 no 100.0 0.0 0.000 0.001 0.001 14 10 no 0.060 0 0
1 75 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.000 0 0
1 75 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 76 VAL QG 2 no 100.0 100.0 1.126 1.126 0.000 46 8 no 0.000 0 0
1 77 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 77 GLU QG 53 no 0.0 0.0 0.000 0.004 0.004 8 4 no 0.147 0 0
1 78 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 78 LEU QD 3 no 100.0 99.8 3.796 3.803 0.007 44 3 no 0.287 0 0
1 79 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.077 0 0
1 82 PHE QB 27 no 100.0 0.0 0.000 0.038 0.038 12 4 no 0.873 0 1
1 84 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 85 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 86 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.065 0 0
1 87 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 87 GLN QE 30 no 100.0 0.0 0.000 0.018 0.018 12 8 no 0.382 0 0
1 87 GLN QG 26 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.159 0 0
1 89 GLU QB 15 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.166 0 0
1 89 GLU QG 83 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.247 0 0
1 90 MET QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 MET QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 ILE QG 25 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.159 0 0
1 92 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 94 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 94 GLU QG 41 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.099 0 0
1 95 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 95 LEU QD 13 no 100.0 96.9 4.408 4.550 0.142 17 4 yes 1.534 1 2
1 96 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 97 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 97 LEU QD 5 no 100.0 93.5 7.153 7.649 0.496 35 5 yes 2.408 2 6
1 98 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 ARG QD 73 no 0.0 0.0 0.000 0.151 0.151 6 2 yes 1.330 1 1
1 98 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 99 SER QB 100 no 0.0 0.0 0.000 3.759 3.759 4 2 yes 1.871 9 14
1 100 LEU QB 34 no 100.0 0.0 0.000 0.014 0.014 10 2 no 0.222 0 0
1 100 LEU QD 8 no 80.0 52.5 5.436 10.354 4.918 30 12 yes 2.652 33 51
1 102 LEU QB 77 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0
1 102 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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