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 |
|
|
477605 |
2kzw   |
17021 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kzw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_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 0.394
_Stereo_assign_list.Total_e_high_states 49.359
_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 12 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 TRP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ASP QB 31 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.159 0 0
1 26 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASN QD 53 no 100.0 98.7 0.308 0.312 0.004 2 0 no 0.149 0 0
1 32 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 SER QB 51 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.287 0 0
1 37 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 VAL QG 6 no 100.0 99.4 3.129 3.147 0.019 19 9 no 0.255 0 0
1 61 LEU QD 2 no 100.0 99.8 9.287 9.303 0.017 26 3 no 0.224 0 0
1 62 PRO QB 8 no 100.0 93.5 1.966 2.102 0.136 17 4 no 0.648 0 2
1 65 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 PHE QB 17 no 100.0 99.7 1.479 1.484 0.005 7 1 no 0.186 0 0
1 68 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 70 ILE QG 22 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.100 0 0
1 72 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.081 0 0
1 73 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 SER QB 11 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.184 0 0
1 79 VAL QG 7 no 100.0 99.9 9.660 9.665 0.005 17 3 no 0.276 0 0
1 82 LYS QB 28 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.165 0 0
1 83 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLU QB 34 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.126 0 0
1 87 ASN QB 10 no 100.0 100.0 0.594 0.594 0.000 11 6 no 0.000 0 0
1 87 ASN QD 5 no 100.0 99.5 1.262 1.268 0.006 20 10 no 0.131 0 0
1 91 ARG QB 23 no 90.0 100.0 0.254 0.254 0.000 5 1 no 0.021 0 0
1 91 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0
1 94 MET QB 21 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0
1 99 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ASN QD 42 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.384 0 0
1 111 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 GLU QB 20 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.100 0 0
1 114 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 VAL QG 3 no 100.0 99.9 12.478 12.490 0.012 25 3 no 0.222 0 0
1 119 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 ILE QG 14 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.178 0 0
1 122 VAL QG 1 no 100.0 100.0 4.981 4.983 0.002 39 3 no 0.132 0 0
1 123 SER QB 16 no 100.0 99.5 0.436 0.439 0.002 7 0 no 0.118 0 0
1 125 GLU QG 24 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.173 0 0
1 126 ASN QD 12 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.255 0 0
1 127 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0
1 132 SER QB 13 no 100.0 0.0 0.000 0.024 0.024 8 0 no 0.346 0 0
1 135 ILE QG 9 no 100.0 99.9 2.436 2.440 0.003 13 1 no 0.153 0 0
1 136 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.069 0 0
1 138 LEU QD 4 no 60.0 86.2 0.694 0.806 0.111 25 6 no 0.435 0 0
stop_
save_
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