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 |
|
|
451206 |
2rob   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rob
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 6.4
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.567
_Stereo_assign_list.Total_e_high_states 36.432
_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 1 ASP QB 28 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.179 0 0
1 3 GLU QB 77 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.083 0 0
1 4 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QG 46 no 100.0 0.0 0.000 0.051 0.051 4 0 no 0.474 0 0
1 5 GLU QB 75 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.112 0 0
1 5 GLU QG 45 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.275 0 0
1 6 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.075 0 0
1 7 LYS QG 26 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.119 0 0
1 8 GLU QB 74 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.255 0 0
1 10 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 7 no 100.0 100.0 0.988 0.988 0.000 11 0 no 0.000 0 0
1 14 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 LYS QD 70 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.251 0 0
1 15 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 21 ILE QG 50 no 95.0 92.0 0.067 0.073 0.006 3 0 no 0.361 0 0
1 24 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QB 13 yes 100.0 100.0 0.253 0.253 0.000 8 0 no 0.000 0 0
1 25 GLU QG 42 no 100.0 100.0 0.084 0.084 0.000 4 0 no 0.461 0 0
1 26 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 26 LEU QD 4 no 100.0 99.8 5.798 5.811 0.014 13 2 no 0.239 0 0
1 27 ARG QB 14 no 0.0 0.0 0.000 0.005 0.005 8 2 no 0.125 0 0
1 27 ARG QD 29 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 27 ARG QG 23 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.513 0 1
1 28 HIS QB 66 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.189 0 0
1 29 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.009 0 0
1 30 MET QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 MET QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ASN QB 12 no 100.0 94.2 0.052 0.055 0.003 8 0 no 0.341 0 0
1 33 LEU QB 40 no 100.0 0.0 0.000 0.117 0.117 4 0 no 0.455 0 0
1 33 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 36 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 5 no 15.0 64.0 0.007 0.011 0.004 12 6 no 0.125 0 0
1 37 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.150 0 0
1 40 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 39 no 100.0 0.0 0.000 0.030 0.030 4 0 no 0.522 0 1
1 41 GLU QG 30 no 100.0 0.0 0.000 0.014 0.014 6 4 no 0.251 0 0
1 42 VAL QG 2 no 100.0 100.0 11.109 11.114 0.005 25 8 no 0.125 0 0
1 43 GLU QB 61 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.184 0 0
1 43 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 MET QB 38 no 100.0 0.0 0.000 0.067 0.067 4 0 no 0.446 0 0
1 45 MET QG 37 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.136 0 0
1 46 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 47 LYS QB 21 yes 95.0 88.9 0.103 0.116 0.013 6 0 no 0.311 0 0
1 47 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QB 32 no 90.0 93.1 0.088 0.094 0.006 5 0 no 0.235 0 0
1 48 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ASP QB 6 no 65.0 38.3 0.083 0.216 0.133 11 0 no 0.479 0 0
1 51 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LEU QD 56 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
1 54 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLN QB 17 yes 100.0 97.4 0.107 0.110 0.003 7 2 no 0.123 0 0
1 56 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 VAL QG 1 no 100.0 99.7 8.210 8.232 0.022 28 3 no 0.404 0 0
1 59 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 TYR QD 78 no 90.0 90.8 7.236 7.966 0.730 1 0 yes 2.934 2 2
1 60 GLU QB 53 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.254 0 0
1 61 GLU QB 3 no 60.0 22.2 0.053 0.241 0.187 13 1 no 0.396 0 0
1 61 GLU QG 20 yes 95.0 64.7 0.108 0.167 0.059 6 0 yes 1.025 1 1
1 62 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 63 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 LYS QB 31 no 100.0 100.0 0.078 0.078 0.000 5 0 no 0.263 0 0
1 64 LYS QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 MET QB 18 yes 100.0 100.0 0.232 0.232 0.000 6 0 no 0.000 0 0
1 65 MET QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 MET QB 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 67 MET QG 52 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.351 0 0
1 69 VAL QG 16 no 70.0 100.0 0.209 0.209 0.000 7 0 no 0.000 0 0
1 70 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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