NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
378669 |
1his   |
1344 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1his
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.9
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 24.147
_Stereo_assign_list.Total_e_high_states 62.895
_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 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QG 45 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.107 0 0
1 5 GLN QB 34 no 33.3 99.5 0.104 0.104 0.001 3 0 no 0.090 0 0
1 6 CYS QB 27 no 86.7 100.0 0.074 0.074 0.000 4 3 no 0.006 0 0
1 7 CYS QB 33 no 100.0 97.7 0.381 0.390 0.009 3 0 no 0.143 0 0
1 9 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 CYS QB 11 no 100.0 0.0 0.000 0.022 0.022 6 0 no 0.183 0 0
1 12 SER QB 51 no 100.0 100.0 0.799 0.799 0.000 1 0 no 0.000 0 0
1 13 LEU QB 10 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.087 0 0
1 13 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 TYR QB 50 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.115 0 0
1 14 TYR QD 53 yes 100.0 95.5 12.772 13.371 0.599 1 1 no 0.000 0 0
1 15 GLN QB 32 no 93.3 100.0 0.793 0.793 0.000 3 0 no 0.011 0 0
1 16 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 LEU QD 14 no 66.7 100.0 0.516 0.516 0.000 5 1 no 0.000 0 0
1 17 GLU QB 31 no 33.3 99.5 0.500 0.502 0.002 3 0 no 0.114 0 0
1 17 GLU QG 23 no 66.7 31.4 4.206 13.381 9.175 4 1 yes 1.259 3 11
1 18 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 19 TYR QB 26 no 53.3 100.0 0.065 0.065 0.000 4 2 no 0.000 0 0
1 19 TYR QD 16 no 100.0 100.0 6.577 6.579 0.003 5 3 no 0.104 0 0
1 20 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.019 0 0
2 1 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
2 1 PHE QD 47 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 2 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 4 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
2 5 HIS QB 30 no 100.0 99.8 2.526 2.531 0.005 3 0 no 0.124 0 0
2 6 LEU QB 35 no 100.0 100.0 0.739 0.739 0.000 3 1 no 0.037 0 0
2 6 LEU QD 3 no 93.3 100.0 0.105 0.105 0.000 10 4 no 0.000 0 0
2 7 CYS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 GLY QA 12 no 100.0 99.6 1.632 1.639 0.007 5 0 no 0.138 0 0
2 9 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 HIS QB 22 no 100.0 96.4 1.029 1.068 0.039 4 1 no 0.246 0 0
2 11 LEU QB 25 no 100.0 100.0 0.173 0.173 0.000 4 2 no 0.000 0 0
2 11 LEU QD 13 no 100.0 100.0 1.297 1.297 0.000 5 1 no 0.000 0 0
2 12 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 13 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
2 15 LEU QB 4 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.101 0 0
2 15 LEU QD 6 no 53.3 100.0 0.065 0.065 0.000 8 4 no 0.000 0 0
2 16 TYR QB 5 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 16 TYR QD 15 no 60.0 15.6 1.835 11.733 9.899 5 2 yes 3.041 30 30
2 17 LEU QB 18 no 100.0 99.6 2.144 2.154 0.010 4 0 no 0.140 0 0
2 17 LEU QD 24 no 100.0 0.0 0.000 4.342 4.342 4 2 no 0.000 0 0
2 18 VAL QG 1 no 100.0 100.0 0.212 0.212 0.000 12 4 no 0.000 0 0
2 19 CYS QB 17 no 93.3 0.0 0.000 0.009 0.009 4 0 no 0.178 0 0
2 20 GLY QA 9 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.134 0 0
2 21 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 ARG QB 8 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.096 0 0
2 22 ARG QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.019 0 0
2 23 GLY QA 36 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.110 0 0
2 24 PHE QB 49 no 93.3 100.0 0.198 0.198 0.000 1 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 2:11:50 PM GMT (wattos1)