NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
400335 |
1umt   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1umt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_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 1
_Stereo_assign_list.Total_e_low_states 0.920
_Stereo_assign_list.Total_e_high_states 21.890
_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 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QG 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.035 0 0
1 14 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 20 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 21 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QD 17 no 100.0 100.0 0.244 0.244 0.000 8 0 no 0.000 0 0
1 27 PRO QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASP QB 67 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.071 0 0
1 31 VAL QG 3 no 100.0 100.0 0.385 0.385 0.000 16 0 no 0.000 0 0
1 32 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 VAL QG 8 no 100.0 100.0 1.433 1.433 0.000 13 2 no 0.000 0 0
1 36 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QD 7 no 100.0 100.0 0.366 0.366 0.000 13 2 no 0.000 0 0
1 41 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 45 VAL QG 12 no 100.0 100.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 47 PRO QB 31 no 100.0 0.0 0.000 0.176 0.176 4 0 no 0.420 0 0
1 47 PRO QD 22 no 100.0 0.0 0.000 0.150 0.150 6 0 no 0.358 0 0
1 48 LEU QB 66 no 100.0 0.0 0.000 0.029 0.029 2 0 no 0.170 0 0
1 48 LEU QD 4 no 100.0 100.0 1.692 1.692 0.000 15 2 no 0.000 0 0
1 50 PHE QB 65 no 100.0 0.0 0.000 0.042 0.042 2 0 no 0.205 0 0
1 51 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 27 no 100.0 100.0 0.166 0.166 0.000 5 0 no 0.000 0 0
1 54 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QB 62 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.084 0 0
1 56 GLY QA 61 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.103 0 0
1 57 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 62 ILE QG 59 no 100.0 0.0 0.000 0.069 0.069 2 0 no 0.263 0 0
1 64 PHE QB 58 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.049 0 0
1 66 VAL QG 13 no 100.0 100.0 2.570 2.570 0.000 10 0 no 0.000 0 0
1 74 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 VAL QG 25 no 100.0 100.0 0.114 0.114 0.000 6 1 no 0.000 0 0
1 84 HIS QB 30 no 100.0 0.0 0.000 0.034 0.034 4 0 no 0.167 0 0
1 88 PRO QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 90 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLY QA 21 no 100.0 0.0 0.000 0.049 0.049 6 0 no 0.220 0 0
1 92 ILE QG 53 no 100.0 0.0 0.000 0.187 0.187 2 0 no 0.432 0 0
1 94 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 98 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLU QG 50 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.144 0 0
1 106 LYS QB 49 no 100.0 0.0 0.000 0.135 0.135 2 0 no 0.262 0 0
1 107 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 113 LEU QD 9 no 100.0 100.0 5.548 5.548 0.000 12 0 no 0.000 0 0
1 114 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 LEU QD 5 no 100.0 100.0 0.333 0.333 0.000 14 5 no 0.000 0 0
1 116 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 121 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LEU QD 6 no 100.0 100.0 1.717 1.717 0.000 14 6 no 0.000 0 0
1 126 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 LEU QD 16 no 100.0 100.0 1.383 1.383 0.000 9 1 no 0.000 0 0
1 132 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LEU QB 37 no 100.0 2.0 0.000 0.002 0.002 3 0 no 0.041 0 0
1 136 LEU QD 10 no 100.0 100.0 0.461 0.461 0.000 12 4 no 0.000 0 0
1 140 LEU QD 15 no 100.0 100.0 2.289 2.289 0.000 9 1 no 0.000 0 0
1 144 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 147 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.000 0 0
1 149 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 153 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 155 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 LEU QD 24 no 100.0 100.0 2.269 2.269 0.000 6 1 no 0.000 0 0
stop_
save_
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