NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434164 |
2jw5   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jw5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.6
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 2.225
_Stereo_assign_list.Total_e_high_states 76.183
_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 7 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 TRP QB 45 no 100.0 99.0 0.792 0.801 0.008 6 0 no 0.190 0 0
1 12 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QB 32 no 100.0 82.3 0.002 0.002 0.000 9 0 no 0.120 0 0
1 18 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 26 ARG QG 28 no 100.0 97.1 1.923 1.981 0.058 10 1 no 0.407 0 0
1 30 GLU QB 42 no 100.0 96.1 1.234 1.285 0.051 6 0 no 0.475 0 0
1 30 GLU QG 11 no 100.0 99.5 6.979 7.011 0.032 17 1 no 0.348 0 0
1 31 LEU QD 34 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.233 0 0
1 32 PHE QB 9 no 100.0 100.0 0.779 0.779 0.000 18 2 no 0.000 0 0
1 33 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QG 41 no 100.0 0.0 0.000 0.020 0.020 6 0 no 0.387 0 0
1 37 VAL QG 27 no 100.0 0.0 0.000 0.103 0.103 10 0 no 0.460 0 0
1 41 GLY QA 24 no 100.0 98.5 2.899 2.942 0.043 11 0 no 0.503 0 1
1 44 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 47 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 HIS QB 7 no 100.0 98.8 1.661 1.681 0.020 20 3 no 0.170 0 0
1 55 VAL QG 14 no 100.0 0.0 0.000 0.007 0.007 16 0 no 0.204 0 0
1 56 VAL QG 17 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.110 0 0
1 57 ASP QB 26 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.083 0 0
1 58 GLU QG 59 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.295 0 0
1 59 GLY QA 48 no 100.0 98.2 0.991 1.009 0.018 5 0 no 0.382 0 0
1 62 TYR QB 3 no 100.0 95.8 6.167 6.435 0.268 22 1 no 0.795 0 5
1 64 ARG QB 31 no 100.0 99.8 0.709 0.710 0.002 9 0 no 0.115 0 0
1 66 LEU QB 19 no 100.0 99.0 2.028 2.048 0.020 14 4 no 0.345 0 0
1 66 LEU QD 2 no 0.0 0.0 0.000 0.106 0.106 26 6 no 0.513 0 1
1 67 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QB 8 no 58.3 26.3 0.012 0.044 0.032 19 7 no 0.324 0 0
1 68 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 69 LEU QB 21 no 91.7 93.3 1.044 1.119 0.075 13 5 no 0.549 0 1
1 69 LEU QD 4 no 100.0 99.4 6.777 6.821 0.044 21 5 no 0.574 0 1
1 70 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 33 no 100.0 97.5 1.928 1.977 0.049 9 3 no 0.444 0 0
1 71 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.031 0 0
1 74 LEU QB 13 no 100.0 99.3 2.658 2.678 0.020 17 7 no 0.222 0 0
1 74 LEU QD 29 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.307 0 0
1 75 PRO QD 16 no 100.0 99.7 2.363 2.369 0.007 15 5 no 0.183 0 0
1 76 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QB 12 no 100.0 74.2 0.394 0.532 0.137 17 5 no 0.560 0 3
1 80 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 81 VAL QG 1 no 100.0 99.9 14.936 14.950 0.014 56 8 no 0.209 0 0
1 85 TRP QB 6 no 100.0 97.8 0.459 0.469 0.010 20 3 no 0.194 0 0
1 86 LEU QD 20 no 100.0 0.0 0.000 0.017 0.017 14 6 no 0.363 0 0
1 88 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 CYS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 LEU QD 37 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.237 0 0
1 93 ARG QD 39 no 0.0 0.0 0.000 0.059 0.059 6 0 no 0.577 0 1
1 94 ARG QD 15 no 100.0 99.0 1.441 1.455 0.014 16 2 no 0.255 0 0
1 95 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 95 LEU QD 18 no 100.0 100.0 10.476 10.477 0.001 14 2 no 0.065 0 0
1 96 VAL QG 35 no 0.0 0.0 0.000 0.061 0.061 8 2 no 0.474 0 0
1 98 VAL QG 10 no 100.0 0.0 0.000 0.060 0.060 18 4 no 0.415 0 0
1 100 GLY QA 54 no 58.3 100.0 0.706 0.707 0.000 3 0 no 0.050 0 0
1 101 PHE QB 5 no 100.0 99.5 1.332 1.339 0.007 20 2 no 0.162 0 0
1 102 SER QB 30 no 100.0 0.0 0.000 0.029 0.029 10 6 no 0.351 0 0
1 104 PHE QB 25 no 100.0 99.7 0.827 0.830 0.003 11 1 no 0.176 0 0
1 106 PRO QB 49 no 100.0 99.6 2.203 2.213 0.010 4 0 no 0.149 0 0
1 106 PRO QD 22 no 100.0 23.1 0.237 1.027 0.789 12 1 yes 0.967 0 12
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 12:19:18 AM GMT (wattos1)