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 |
|
|
492259 |
2k32   |
15735 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k32
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_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 0.033
_Stereo_assign_list.Total_e_high_states 30.323
_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 VAL QG 103 no 10.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 3 ILE QG 102 no 80.0 100.0 0.313 0.313 0.000 4 0 no 0.000 0 0
1 4 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 5 LYS QB 42 no 100.0 100.0 1.253 1.253 0.000 11 4 no 0.000 0 0
1 5 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 5 LYS QE 36 no 100.0 100.0 0.991 0.991 0.000 12 6 no 0.000 0 0
1 5 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 6 PRO QB 29 no 100.0 100.0 0.226 0.226 0.000 13 3 no 0.000 0 0
1 6 PRO QD 20 no 100.0 100.0 0.488 0.488 0.000 15 7 no 0.000 0 0
1 6 PRO QG 17 no 100.0 100.0 0.797 0.797 0.000 17 5 no 0.000 0 0
1 7 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 7 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 7 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 8 VAL QG 6 no 95.0 100.0 0.156 0.156 0.000 26 14 no 0.000 0 0
1 9 SER QB 27 no 5.0 100.0 0.051 0.051 0.000 13 2 no 0.000 0 0
1 11 VAL QG 16 no 45.0 100.0 0.135 0.135 0.000 17 0 no 0.000 0 0
1 12 ILE QG 19 no 5.0 100.0 0.000 0.000 0.000 15 7 no 0.000 0 0
1 13 VAL QG 24 no 5.0 100.0 0.000 0.000 0.000 14 3 no 0.000 0 0
1 14 ASN QB 10 no 100.0 100.0 1.253 1.253 0.000 23 10 no 0.000 0 0
1 14 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 15 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 15 LYS QD 32 no 65.0 100.0 0.014 0.014 0.000 12 1 no 0.000 0 0
1 15 LYS QE 25 no 100.0 100.0 0.054 0.054 0.000 14 4 no 0.000 0 0
1 16 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 16 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 27 14 no 0.000 0 0
1 17 PHE QB 43 no 100.0 100.0 1.056 1.056 0.000 11 5 no 0.000 0 0
1 18 LYS QB 53 no 15.0 100.0 0.009 0.009 0.000 9 3 no 0.000 0 0
1 18 LYS QD 125 no 10.0 100.0 0.010 0.010 0.000 2 1 no 0.000 0 0
1 18 LYS QE 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 18 LYS QG 68 no 10.0 100.0 0.006 0.006 0.000 7 1 no 0.000 0 0
1 21 ASP QB 49 no 75.0 100.0 0.117 0.117 0.000 10 4 no 0.000 0 0
1 22 LYS QB 122 no 20.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QD 114 no 15.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 LYS QG 75 no 10.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 23 VAL QG 4 no 80.0 100.0 0.037 0.037 0.000 30 8 no 0.000 0 0
1 24 LYS QB 71 no 5.0 100.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 24 LYS QD 124 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 24 LYS QE 73 no 40.0 100.0 0.223 0.223 0.000 7 6 no 0.000 0 0
1 24 LYS QG 91 no 5.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 25 LYS QB 47 no 80.0 100.0 1.394 1.394 0.000 10 3 no 0.056 0 0
1 25 LYS QD 90 no 85.0 100.0 1.053 1.053 0.000 5 1 no 0.000 0 0
1 25 LYS QE 121 no 100.0 100.0 1.351 1.351 0.000 2 0 no 0.000 0 0
1 25 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 27 GLN QB 11 no 100.0 100.0 2.217 2.217 0.000 21 7 no 0.000 0 0
1 27 GLN QE 37 yes 100.0 100.0 0.102 0.102 0.000 12 7 no 0.000 0 0
1 27 GLN QG 40 no 50.0 100.0 0.007 0.007 0.000 11 4 no 0.000 0 0
1 29 LEU QB 13 no 100.0 100.0 1.240 1.240 0.000 19 5 no 0.000 0 0
1 29 LEU QD 1 no 100.0 100.0 0.885 0.885 0.000 49 19 no 0.000 0 0
1 30 PHE QB 8 no 100.0 100.0 0.144 0.144 0.000 24 8 no 0.000 0 0
1 31 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 32 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 33 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 34 GLN QB 21 no 100.0 100.0 2.543 2.543 0.000 15 8 no 0.000 0 0
1 34 GLN QE 55 no 100.0 100.0 0.049 0.049 0.000 9 7 no 0.595 0 2
1 34 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 35 ASP QB 101 no 35.0 100.0 0.289 0.289 0.000 4 0 no 0.000 0 0
1 36 GLN QB 86 no 100.0 100.0 0.177 0.177 0.000 6 3 no 0.000 0 0
1 36 GLN QE 85 no 10.0 65.8 0.005 0.007 0.003 6 3 no 0.177 0 0
1 36 GLN QG 78 no 50.0 100.0 0.007 0.007 0.000 6 1 no 0.000 0 0
1 38 SER QB 60 no 35.0 100.0 0.044 0.044 0.000 8 2 no 0.000 0 0
1 39 LYS QE 54 no 100.0 99.8 1.497 1.500 0.003 9 6 no 0.177 0 0
1 39 LYS QG 117 no 5.0 100.0 0.006 0.006 0.000 3 1 no 0.000 0 0
1 40 ASP QB 120 no 95.0 100.0 0.372 0.372 0.000 2 0 no 0.000 0 0
1 42 ASN QB 82 no 75.0 100.0 0.704 0.704 0.000 6 2 no 0.000 0 0
1 43 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 LEU QB 70 no 25.0 100.0 0.078 0.078 0.000 7 3 no 0.000 0 0
1 47 LEU QD 81 no 10.0 100.0 0.050 0.050 0.000 6 2 no 0.000 0 0
1 48 PHE QB 109 no 70.0 100.0 0.432 0.432 0.000 4 3 no 0.000 0 0
1 50 GLN QB 116 no 15.0 51.7 0.003 0.006 0.003 3 1 no 0.220 0 0
1 50 GLN QE 123 no 100.0 100.0 0.003 0.003 0.000 2 1 no 0.220 0 0
1 53 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 54 SER QB 80 no 75.0 100.0 0.343 0.343 0.000 6 2 no 0.000 0 0
1 55 GLN QB 79 no 100.0 90.2 0.224 0.248 0.024 6 2 no 0.271 0 0
1 55 GLN QE 128 no 100.0 100.0 0.024 0.024 0.000 1 1 no 0.271 0 0
1 56 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 56 LYS QG 93 no 100.0 100.0 0.801 0.801 0.000 5 2 no 0.000 0 0
1 57 GLU QB 108 no 35.0 100.0 0.007 0.007 0.000 4 3 no 0.000 0 0
1 57 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 58 TYR QB 39 no 100.0 100.0 0.409 0.409 0.000 11 3 no 0.000 0 0
1 59 ASP QB 106 no 35.0 100.0 0.136 0.136 0.000 4 2 no 0.000 0 0
1 61 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 62 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 62 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 65 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 65 LEU QD 44 no 5.0 2.0 0.000 0.001 0.001 10 1 no 0.124 0 0
1 66 ASP QB 104 no 45.0 100.0 0.115 0.115 0.000 4 1 no 0.000 0 0
1 67 HIS QB 57 no 45.0 100.0 0.394 0.394 0.000 8 0 no 0.000 0 0
1 69 GLU QB 74 no 95.0 100.0 0.781 0.781 0.000 6 0 no 0.000 0 0
1 70 ILE QG 63 no 65.0 100.0 0.020 0.020 0.000 8 3 no 0.000 0 0
1 71 LYS QB 62 no 55.0 100.0 0.004 0.004 0.000 8 3 no 0.000 0 0
1 71 LYS QE 95 no 90.0 100.0 0.122 0.122 0.000 5 3 no 0.000 0 0
1 73 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 PRO QD 14 no 100.0 100.0 0.076 0.076 0.000 19 7 no 0.000 0 0
1 73 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 74 PHE QB 84 no 40.0 100.0 0.015 0.015 0.000 6 3 no 0.000 0 0
1 75 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 14 3 no 0.000 0 0
1 80 ASP QB 56 no 5.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 82 LEU QB 52 no 100.0 100.0 0.823 0.823 0.000 9 3 no 0.000 0 0
1 82 LEU QD 34 no 100.0 100.0 0.237 0.237 0.000 12 4 no 0.000 0 0
1 83 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 25 10 no 0.000 0 0
1 84 ASN QB 67 no 100.0 100.0 0.583 0.583 0.000 7 1 no 0.000 0 0
1 84 ASN QD 89 no 100.0 100.0 0.060 0.060 0.000 5 1 no 0.324 0 0
1 85 ILE QG 99 no 100.0 100.0 0.017 0.017 0.000 4 0 no 0.000 0 0
1 87 ASP QB 15 no 100.0 100.0 0.060 0.060 0.000 18 8 no 0.022 0 0
1 89 VAL QG 3 no 100.0 100.0 0.536 0.536 0.000 33 12 no 0.000 0 0
1 90 SER QB 28 no 85.0 100.0 0.029 0.029 0.000 13 3 no 0.000 0 0
1 92 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 95 GLU QB 76 no 100.0 100.0 0.234 0.234 0.000 6 1 no 0.000 0 0
1 95 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 14 3 no 0.000 0 0
1 96 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.000 0 0
1 96 LEU QD 2 no 100.0 100.0 0.460 0.460 0.000 40 18 no 0.000 0 0
1 97 VAL QG 9 no 100.0 100.0 1.159 1.159 0.000 23 4 no 0.000 0 0
1 98 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 98 ARG QD 46 no 25.0 100.0 0.004 0.004 0.000 10 3 no 0.000 0 0
1 98 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 99 VAL QG 12 no 100.0 100.0 0.398 0.398 0.000 19 3 no 0.000 0 0
1 101 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 101 ASN QD 111 no 5.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 102 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 103 ASN QB 30 no 15.0 100.0 0.002 0.002 0.000 13 5 no 0.000 0 0
1 104 PRO QB 110 no 100.0 100.0 0.090 0.090 0.000 3 0 no 0.000 0 0
1 104 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 105 ILE QG 50 no 30.0 100.0 0.038 0.038 0.000 9 1 no 0.000 0 0
1 106 TYR QB 98 no 90.0 100.0 0.180 0.180 0.000 4 0 no 0.000 0 0
1 108 ASP QB 126 no 45.0 100.0 0.062 0.062 0.000 1 0 no 0.000 0 0
stop_
save_
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