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 |
|
|
475565 |
2l12   |
17072 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l12
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_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 0.199
_Stereo_assign_list.Total_e_high_states 29.317
_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 3 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 VAL QG 21 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.260 0 0
1 5 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 22 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.131 0 0
1 8 GLU QB 17 no 100.0 100.0 1.084 1.084 0.000 11 2 no 0.041 0 0
1 8 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 10 ILE QG 7 no 95.0 95.1 0.196 0.206 0.010 16 0 no 0.285 0 0
1 11 ARG QB 5 no 100.0 99.9 1.221 1.223 0.002 19 7 no 0.107 0 0
1 11 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.069 0 0
1 11 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 LYS QB 4 no 100.0 99.7 0.086 0.087 0.000 21 5 no 0.066 0 0
1 12 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QG 13 no 15.0 99.6 0.096 0.096 0.000 13 2 no 0.069 0 0
1 13 LYS QB 12 no 5.0 67.9 0.000 0.001 0.000 13 2 no 0.042 0 0
1 13 LYS QE 31 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 13 LYS QG 6 no 10.0 99.4 0.002 0.002 0.000 17 4 no 0.013 0 0
1 14 ARG QB 27 no 100.0 100.0 1.431 1.431 0.000 8 0 no 0.000 0 0
1 14 ARG QG 16 no 75.0 99.1 0.174 0.175 0.002 11 2 no 0.162 0 0
1 15 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.019 0 0
1 16 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 ARG QG 49 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.118 0 0
1 17 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 53 no 100.0 99.9 0.267 0.267 0.000 4 1 no 0.055 0 0
1 19 LYS QB 26 no 100.0 98.9 0.122 0.124 0.001 8 0 no 0.166 0 0
1 19 LYS QG 33 no 100.0 98.7 1.231 1.247 0.017 7 1 no 0.195 0 0
1 20 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 GLU QB 42 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.162 0 0
1 21 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 TYR QB 8 no 100.0 99.9 0.815 0.815 0.001 16 2 no 0.116 0 0
1 23 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.016 0 0
1 23 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.000 0 0
1 24 VAL QG 1 no 100.0 100.0 12.637 12.637 0.001 23 6 no 0.074 0 0
1 25 LYS QB 10 no 95.0 99.3 0.166 0.167 0.001 14 5 no 0.138 0 0
1 25 LYS QD 25 no 0.0 0.0 0.000 0.006 0.006 8 0 no 0.179 0 0
1 25 LYS QE 30 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.140 0 0
1 26 TRP QB 32 no 95.0 99.4 0.516 0.519 0.003 7 0 no 0.158 0 0
1 27 LYS QD 67 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.276 0 0
1 28 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 TRP QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 PRO QB 24 no 100.0 99.6 0.963 0.966 0.003 8 0 no 0.109 0 0
1 31 PRO QB 73 no 80.0 100.0 0.234 0.234 0.000 1 0 no 0.000 0 0
1 31 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 33 TYR QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 SER QB 11 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 36 TRP QB 19 no 100.0 100.0 0.795 0.795 0.000 10 0 no 0.000 0 0
1 37 GLU QB 9 no 100.0 99.2 1.381 1.392 0.011 14 5 no 0.233 0 0
1 38 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 38 PRO QD 54 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.146 0 0
1 38 PRO QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.089 0 0
1 40 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LEU QD 23 no 0.0 0.0 0.000 0.057 0.057 8 0 no 0.376 0 0
1 45 PRO QB 60 no 100.0 100.0 0.366 0.366 0.000 2 0 no 0.000 0 0
1 45 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 47 LEU QD 2 no 100.0 99.4 2.495 2.510 0.015 22 4 no 0.221 0 0
1 48 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 49 MET QB 18 no 100.0 98.7 2.532 2.565 0.033 10 0 no 0.281 0 0
1 49 MET QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 GLU QB 45 no 100.0 96.9 0.310 0.320 0.010 5 0 no 0.342 0 0
1 52 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QB 46 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.207 0 0
1 54 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 56 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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