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 |
|
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564751 |
2m3s   |
18976 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m3s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_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 0.025
_Stereo_assign_list.Total_e_high_states 0.025
_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 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 MET QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 3 MET QG 90 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.123 0 0
1 6 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 6 GLN QE 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 7 LEU QB 88 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.055 0 0
1 7 LEU QD 12 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.148 0 0
1 9 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 10 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLU QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 14 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 16 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 17 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLU QG 82 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.094 0 0
1 19 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 22 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ILE QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 34 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.065 0 0
1 38 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.014 0 0
1 39 MET QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLN QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QG 140 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.113 0 0
1 46 PRO QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 48 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLU QB 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.006 0 0
1 50 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LEU QD 3 no 0.0 0.0 0.000 0.000 0.000 20 8 no 0.023 0 0
1 52 GLN QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 GLN QE 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 52 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.042 0 0
1 53 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 MET QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 MET QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 56 ASN QD 46 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.042 0 0
1 57 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 58 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.038 0 0
1 59 ASP QB 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.040 0 0
1 61 ASP QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ASP QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 69 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 70 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LEU QD 1 no 100.0 0.0 0.000 0.001 0.001 28 4 no 0.074 0 0
1 74 MET QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 MET QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 MET QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 MET QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ASP QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 84 SER QB 122 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.140 0 0
1 85 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 85 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLU QG 118 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 87 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 87 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.047 0 0
1 89 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 94 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 95 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LYS QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 102 TYR QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 104 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLU QB 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.045 0 0
1 107 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 108 LEU QD 16 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.083 0 0
1 109 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 110 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 111 VAL QG 8 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.089 0 0
1 112 MET QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ARG QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.052 0 0
1 117 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 119 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.065 0 0
1 121 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLU QB 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
1 122 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 124 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.001 0 0
1 125 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 126 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 MET QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 MET QG 52 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.167 0 0
1 128 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 129 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 133 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 140 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 144 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 146 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 GLN QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 148 MET QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 148 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.002 0 0
stop_
save_
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