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 |
|
|
597930 |
2mz8   |
25476 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mz8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_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 0.051
_Stereo_assign_list.Total_e_high_states 55.629
_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 24 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 HIS QB 108 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.111 0 0
1 32 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 33 LEU QD 8 no 100.0 0.0 0.000 0.004 0.004 16 4 no 0.122 0 0
1 34 ILE QG 20 no 100.0 100.0 0.896 0.896 0.000 10 0 no 0.023 0 0
1 35 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 36 LYS QB 41 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.194 0 0
1 36 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 36 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 40 LEU QD 1 no 100.0 100.0 14.449 14.451 0.002 45 16 no 0.061 0 0
1 42 PRO QD 77 no 100.0 97.6 0.241 0.247 0.006 3 0 no 0.099 0 0
1 42 PRO QG 110 no 100.0 100.0 0.341 0.341 0.000 1 0 no 0.000 0 0
1 43 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 44 ILE QG 64 no 100.0 100.0 0.755 0.755 0.000 4 0 no 0.038 0 0
1 46 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 56 PHE QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 59 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.046 0 0
1 59 LEU QD 5 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.053 0 0
1 61 VAL QG 16 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.051 0 0
1 63 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0
1 64 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 VAL QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QB 62 no 100.0 100.0 0.692 0.692 0.000 4 0 no 0.000 0 0
1 69 PRO QB 109 no 100.0 100.0 1.053 1.053 0.000 1 0 no 0.000 0 0
1 69 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 74 PHE QB 29 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.053 0 0
1 75 TRP QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 76 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
1 81 LEU QB 33 no 100.0 100.0 1.416 1.417 0.000 7 0 no 0.051 0 0
1 81 LEU QD 26 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.068 0 0
1 82 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QB 25 no 100.0 99.4 2.962 2.978 0.017 8 0 no 0.215 0 0
1 86 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 88 PHE QB 21 no 100.0 100.0 1.205 1.206 0.000 9 0 no 0.025 0 0
1 90 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 91 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.099 0 0
1 94 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 95 GLY QA 76 no 100.0 100.0 1.326 1.326 0.000 3 0 no 0.013 0 0
1 96 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.021 0 0
1 98 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LYS QB 75 no 100.0 100.0 0.432 0.432 0.000 3 0 no 0.000 0 0
1 99 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.092 0 0
1 100 GLU QG 86 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.160 0 0
1 105 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 VAL QG 38 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.099 0 0
1 107 PRO QB 74 no 100.0 100.0 0.267 0.267 0.000 3 0 no 0.000 0 0
1 107 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 PRO QG 47 no 100.0 100.0 1.435 1.435 0.000 5 0 no 0.072 0 0
1 108 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 112 GLU QB 42 no 100.0 100.0 1.900 1.900 0.000 6 1 no 0.015 0 0
1 112 GLU QG 22 no 100.0 100.0 1.919 1.919 0.000 9 3 no 0.038 0 0
1 113 VAL QG 3 no 100.0 0.0 0.000 0.001 0.001 20 8 no 0.082 0 0
1 114 VAL QG 10 no 100.0 100.0 6.776 6.777 0.001 15 0 no 0.066 0 0
1 115 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 ARG QB 11 no 100.0 100.0 0.765 0.765 0.000 15 4 no 0.026 0 0
1 116 ARG QD 27 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.015 0 0
1 116 ARG QG 18 no 100.0 100.0 1.905 1.905 0.000 10 0 no 0.008 0 0
1 118 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 118 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 119 TYR QB 24 no 100.0 100.0 0.723 0.723 0.000 8 0 no 0.014 0 0
1 121 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 LEU QD 28 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 123 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 124 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 HIS QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 126 GLU QB 34 no 100.0 100.0 1.366 1.366 0.000 7 1 no 0.010 0 0
1 126 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 LYS QB 43 no 100.0 100.0 2.355 2.355 0.000 6 2 no 0.000 0 0
1 127 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 127 LYS QE 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.036 0 0
1 127 LYS QG 14 no 100.0 100.0 0.575 0.575 0.000 14 6 no 0.036 0 0
1 128 LEU QB 17 no 100.0 100.0 1.353 1.353 0.000 11 0 no 0.016 0 0
1 128 LEU QD 2 no 5.0 0.0 0.000 0.002 0.002 20 8 no 0.093 0 0
1 129 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 129 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ASP QB 32 no 100.0 100.0 0.273 0.273 0.000 7 0 no 0.000 0 0
1 131 LEU QB 9 no 100.0 100.0 1.246 1.246 0.000 16 5 no 0.000 0 0
1 131 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.014 0 0
1 132 LEU QB 48 no 100.0 100.0 1.704 1.704 0.000 5 2 no 0.046 0 0
1 132 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 20 10 no 0.041 0 0
1 133 ILE QG 23 no 100.0 100.0 0.448 0.448 0.000 8 0 no 0.011 0 0
1 134 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 135 MET QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 LEU QB 12 no 100.0 100.0 4.800 4.800 0.000 15 6 no 0.015 0 0
1 137 LEU QD 13 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.058 0 0
1 139 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 140 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.086 0 0
1 145 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 150 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.019 0 0
1 152 LEU QD 44 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
stop_
save_
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