NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377513 |
1gbq   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gbq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 11.4
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 28.6
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 5796.770
_Stereo_assign_list.Total_e_high_states 6347.063
_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 10 MET QB 24 no 100.0 100.0 0.001 0.001 0.000 7 0 no 0.039 0 0
1 16 TYR QB 17 no 100.0 100.0 0.195 0.195 0.000 12 0 no 0.010 0 0
1 18 PHE QB 6 no 100.0 100.0 1.075 1.075 0.000 19 0 no 0.009 0 0
1 24 ASP QB 26 no 100.0 99.4 0.005 0.005 0.000 5 0 no 0.071 0 0
1 25 GLU QB 12 no 100.0 99.9 0.129 0.129 0.000 16 0 no 0.008 0 0
1 26 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QD 20 no 100.0 96.6 0.314 0.325 0.011 9 0 no 0.100 0 0
1 27 SER QB 23 no 100.0 99.4 0.989 0.995 0.006 8 0 no 0.080 0 0
1 32 ASP QB 7 no 100.0 98.0 1.560 1.593 0.032 18 4 no 0.146 0 0
1 34 LEU QD 30 no 100.0 98.7 0.754 0.764 0.010 3 2 no 0.100 0 0
1 42 ASP QB 22 no 100.0 100.0 0.004 0.004 0.000 8 0 no 0.000 0 0
1 44 ASN QB 8 no 100.0 5.9 35.749 610.031 574.282 18 8 yes 11.737 5 5
1 44 ASN QD 18 yes 100.0 0.1 0.571 694.538 693.967 11 8 yes 10.047 6 6
1 45 TRP QB 15 no 100.0 99.7 2.126 2.133 0.007 13 0 no 0.082 0 0
1 46 TYR QB 16 no 100.0 100.0 0.285 0.285 0.000 12 0 no 0.000 0 0
1 47 LYS QB 27 no 100.0 100.0 0.104 0.104 0.000 4 0 no 0.000 0 0
1 50 LEU QB 25 no 100.0 99.2 5.329 5.370 0.041 7 2 no 0.197 0 0
1 50 LEU QD 19 no 100.0 99.4 3.845 3.867 0.023 10 4 no 0.146 0 0
1 51 ASN QB 14 no 100.0 64.6 0.009 0.014 0.005 14 1 no 0.113 0 0
1 51 ASN QD 31 no 100.0 99.9 3.027 3.030 0.003 3 3 no 0.038 0 0
1 53 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLY QA 32 no 100.0 98.6 0.203 0.206 0.003 2 0 no 0.054 0 0
1 56 PHE QB 11 no 100.0 99.9 0.931 0.932 0.001 16 0 no 0.027 0 0
1 58 PRO QB 1 yes 100.0 4.2 20.731 491.489 470.758 30 15 yes 8.968 9 10
1 58 PRO QD 5 no 100.0 1.8 2.494 135.913 133.419 23 11 yes 7.696 2 2
1 58 PRO QG 4 yes 100.0 19.8 50.835 256.391 205.556 24 14 yes 8.906 5 5
1 60 ASN QB 21 no 100.0 100.0 0.004 0.004 0.000 9 4 no 0.000 0 0
1 60 ASN QD 13 no 100.0 2.3 6.875 294.749 287.874 16 11 yes 7.096 9 9
1 61 TYR QB 9 no 100.0 3.1 1.254 40.386 39.132 17 6 yes 5.461 1 1
1 65 LYS QB 28 no 100.0 100.0 0.386 0.386 0.000 3 0 no 0.000 0 0
2 2 VAL QG 2 no 100.0 26.9 399.999 1487.082 1087.083 26 11 yes 10.179 22 23
2 3 PRO QB 10 no 100.0 0.0 0.739 1523.957 1523.218 17 11 yes 11.780 14 14
2 3 PRO QD 3 yes 100.0 1.1 8.694 790.032 781.338 25 14 yes 10.684 15 15
2 4 PRO QD 29 no 100.0 99.8 1.077 1.078 0.002 3 1 no 0.041 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 9:35:05 AM GMT (wattos1)