NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
414648 |
2cum   |
11110 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2cum
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_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 0.327
_Stereo_assign_list.Total_e_high_states 302.587
_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 8 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 8 LEU QD 19 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.090 0 0
1 9 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QB 20 no 100.0 100.0 1.183 1.183 0.000 16 9 no 0.008 0 0
1 11 PRO QD 33 no 100.0 100.0 1.460 1.460 0.000 12 5 no 0.012 0 0
1 11 PRO QG 48 no 100.0 100.0 1.321 1.321 0.000 10 4 no 0.001 0 0
1 12 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 14 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 14 LEU QD 5 no 100.0 100.0 48.368 48.368 0.000 34 10 no 0.007 0 0
1 17 LYS QB 11 no 100.0 100.0 1.054 1.054 0.000 18 4 no 0.024 0 0
1 17 LYS QE 25 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.098 0 0
1 18 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 VAL QG 3 no 100.0 100.0 28.538 28.538 0.000 37 7 no 0.003 0 0
1 21 PRO QB 61 no 100.0 100.0 0.348 0.348 0.000 7 4 no 0.008 0 0
1 21 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 PRO QG 47 no 100.0 100.0 3.352 3.352 0.000 10 4 no 0.002 0 0
1 22 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.002 0 0
1 22 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 25 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 26 LEU QB 12 no 100.0 100.0 1.464 1.464 0.000 18 8 no 0.007 0 0
1 26 LEU QD 8 no 100.0 100.0 12.164 12.164 0.000 23 7 no 0.003 0 0
1 28 TRP QB 27 no 100.0 100.0 2.721 2.721 0.000 14 6 no 0.045 0 0
1 30 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.042 0 0
1 31 PRO QD 56 no 100.0 100.0 0.635 0.636 0.000 8 4 no 0.069 0 0
1 31 PRO QG 29 no 100.0 100.0 2.068 2.068 0.000 13 3 no 0.026 0 0
1 32 PRO QB 83 no 100.0 100.0 0.972 0.972 0.000 4 2 no 0.001 0 0
1 33 VAL QG 23 no 100.0 100.0 14.308 14.308 0.000 14 2 no 0.001 0 0
1 34 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 34 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QD 42 no 100.0 100.0 1.123 1.123 0.000 10 2 no 0.000 0 0
1 35 PRO QG 60 no 100.0 100.0 1.570 1.570 0.000 7 2 no 0.004 0 0
1 38 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 38 TYR QD 59 yes 100.0 100.0 10.957 10.957 0.000 7 1 no 0.000 0 0
1 39 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 16 no 100.0 100.0 3.219 3.219 0.000 17 7 no 0.001 0 0
1 40 LEU QD 4 no 100.0 100.0 27.399 27.399 0.000 36 14 no 0.006 0 0
1 42 PHE QB 18 no 100.0 100.0 2.415 2.415 0.000 16 7 no 0.006 0 0
1 43 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 45 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLY QA 93 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.121 0 0
1 48 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLN QE 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ILE QG 22 no 100.0 100.0 0.966 0.966 0.000 14 0 no 0.006 0 0
1 53 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.013 0 0
1 55 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 55 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 58 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.032 0 0
1 61 HIS QB 13 no 100.0 100.0 2.346 2.346 0.000 18 10 no 0.000 0 0
1 62 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLN QE 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 62 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 63 LEU QB 30 no 100.0 100.0 1.346 1.346 0.000 13 6 no 0.000 0 0
1 63 LEU QD 7 no 100.0 100.0 18.614 18.614 0.000 33 12 no 0.004 0 0
1 64 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 66 LEU QD 1 no 100.0 100.0 22.532 22.532 0.000 38 7 no 0.003 0 0
1 67 PHE QB 24 no 100.0 100.0 0.478 0.478 0.000 14 4 no 0.000 0 0
1 68 PRO QB 10 no 100.0 100.0 1.293 1.293 0.000 21 10 no 0.008 0 0
1 68 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.019 0 0
1 68 PRO QG 63 no 100.0 100.0 0.636 0.636 0.000 6 0 no 0.035 0 0
1 69 SER QB 26 no 100.0 100.0 0.670 0.670 0.000 14 5 no 0.003 0 0
1 71 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 72 TYR QB 40 no 100.0 100.0 0.651 0.651 0.000 10 0 no 0.000 0 0
1 73 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 75 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.015 0 0
1 76 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 76 LEU QD 2 no 100.0 99.1 36.053 36.375 0.321 38 19 no 0.002 0 0
1 77 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 77 GLN QG 38 no 100.0 100.0 1.730 1.730 0.000 11 3 no 0.010 0 0
1 79 MET QB 41 no 100.0 100.0 1.090 1.090 0.000 10 2 no 0.001 0 0
1 79 MET QG 28 no 100.0 100.0 1.641 1.641 0.000 13 2 no 0.003 0 0
1 80 TRP QB 37 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.005 0 0
1 83 SER QB 35 no 0.0 0.0 0.000 0.000 0.000 12 6 no 0.064 0 0
1 84 LEU QB 36 no 100.0 100.0 0.611 0.611 0.000 12 9 no 0.020 0 0
1 84 LEU QD 15 no 100.0 100.0 21.963 21.963 0.000 18 11 no 0.001 0 0
1 85 LEU QB 17 no 100.0 100.0 2.395 2.396 0.001 16 7 no 0.050 0 0
1 85 LEU QD 6 no 100.0 100.0 15.423 15.424 0.000 33 12 no 0.044 0 0
1 86 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 86 PRO QD 57 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.050 0 0
1 87 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 87 PRO QD 69 no 100.0 100.0 1.276 1.276 0.000 5 3 no 0.000 0 0
1 88 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 22 14 no 0.008 0 0
1 91 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 92 PHE QB 49 no 100.0 100.0 1.266 1.266 0.000 9 4 no 0.004 0 0
1 95 GLY QA 39 no 100.0 100.0 1.429 1.429 0.000 11 4 no 0.021 0 0
1 96 GLY QA 21 no 100.0 100.0 1.208 1.208 0.000 15 10 no 0.008 0 0
1 97 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.005 0 0
1 98 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 98 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 99 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, June 8, 2024 7:14:03 PM GMT (wattos1)