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 |
|
|
428286 |
2i59   |
7272 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2i59
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.756
_Stereo_assign_list.Total_e_high_states 14.609
_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 6 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QB 48 no 100.0 0.0 0.000 0.244 0.244 4 0 yes 0.572 0 12
1 15 LEU QD 108 no 95.0 53.4 0.008 0.014 0.007 2 0 no 0.387 0 0
1 16 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 22 no 45.0 66.2 0.038 0.058 0.020 5 0 no 0.149 0 0
1 17 ASN QD 5 no 100.0 99.9 2.595 2.597 0.002 9 0 no 0.138 0 0
1 18 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QD 19 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.126 0 0
1 19 LEU QB 10 no 100.0 100.0 1.075 1.075 0.000 8 4 no 0.000 0 0
1 19 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.057 0 0
1 20 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QB 50 no 100.0 90.5 1.943 2.145 0.203 3 0 no 0.775 0 7
1 28 PHE QB 21 no 100.0 99.8 1.233 1.235 0.002 5 0 no 0.097 0 0
1 29 ARG QB 46 no 100.0 0.0 0.000 0.413 0.413 4 0 yes 0.707 0 20
1 29 ARG QD 49 no 85.0 62.4 0.422 0.676 0.254 3 0 no 0.811 0 9
1 30 GLU QG 17 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.213 0 0
1 31 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 33 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 34 LYS QB 102 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.130 0 0
1 34 LYS QE 101 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.284 0 0
1 34 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PHE QB 99 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.165 0 0
1 37 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 PHE QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 52 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 52 LYS QG 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.120 0 0
1 53 MET QG 37 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.157 0 0
1 54 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QD 89 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.064 0 0
1 58 GLN QB 36 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.156 0 0
1 58 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 MET QG 87 no 100.0 0.0 0.000 0.269 0.269 2 0 yes 0.686 0 15
1 60 GLN QB 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.107 0 0
1 60 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QB 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
1 64 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 65 GLU QB 8 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.254 0 0
1 66 ILE QG 81 no 90.0 65.1 0.158 0.242 0.085 2 0 no 0.418 0 0
1 67 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 MET QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 15 no 50.0 98.5 0.018 0.019 0.000 6 0 no 0.061 0 0
1 71 LEU QD 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 72 SER QB 14 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.256 0 0
1 76 SER QB 79 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 78 GLN QE 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 79 VAL QG 3 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.099 0 0
1 80 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.045 0 0
1 84 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QB 2 no 95.0 97.4 0.662 0.680 0.018 10 2 no 0.216 0 0
1 87 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.058 0 0
1 89 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QG 71 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.147 0 0
1 91 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PRO QB 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 100 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LYS QB 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 102 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 104 GLN QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLN QE 9 no 95.0 0.0 0.000 0.015 0.015 8 4 no 0.368 0 0
1 106 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ILE QG 7 no 100.0 99.7 1.886 1.891 0.006 8 0 no 0.118 0 0
1 108 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 109 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QB 12 no 100.0 0.0 0.000 0.044 0.044 6 0 no 0.567 0 2
1 110 LEU QD 111 no 85.0 95.9 2.182 2.274 0.092 1 0 no 0.522 0 2
1 112 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 TYR QB 11 no 100.0 100.0 0.633 0.633 0.000 7 2 no 0.000 0 0
1 114 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 116 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.052 0 0
1 121 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 LEU QD 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 127 LYS QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 130 ARG QD 52 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.228 0 0
1 130 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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