NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
577461 |
4bya   |
19378 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4bya
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 0.029
_Stereo_assign_list.Total_e_high_states 174.412
_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 2 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 5 ASP QB 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 9 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 11 GLU QB 26 no 90.0 99.9 1.512 1.513 0.001 17 3 no 0.097 0 0
1 11 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 12 ILE QG 19 no 100.0 100.0 3.138 3.138 0.000 19 5 no 0.034 0 0
1 13 ARG QB 58 no 100.0 100.0 0.391 0.391 0.000 7 0 no 0.000 0 0
1 13 ARG QG 40 no 100.0 100.0 0.771 0.771 0.000 12 1 no 0.013 0 0
1 14 GLU QB 45 no 100.0 100.0 0.821 0.821 0.000 10 0 no 0.022 0 0
1 17 ARG QD 57 no 85.0 99.2 0.432 0.436 0.003 7 0 no 0.153 0 0
1 17 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 18 VAL QG 44 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.122 0 0
1 19 PHE QB 7 no 100.0 100.0 1.575 1.575 0.000 26 4 no 0.027 0 0
1 20 ASP QB 10 no 75.0 99.4 0.041 0.042 0.000 23 2 no 0.040 0 0
1 21 LYS QE 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 22 ASP QB 60 no 100.0 100.0 0.302 0.302 0.000 7 1 no 0.000 0 0
1 23 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QB 59 no 100.0 100.0 0.646 0.646 0.000 7 1 no 0.000 0 0
1 24 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 25 GLY QA 63 no 100.0 100.0 0.375 0.375 0.000 6 0 no 0.010 0 0
1 27 ILE QG 14 no 100.0 100.0 2.404 2.404 0.000 22 6 no 0.002 0 0
1 28 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.035 0 0
1 31 GLU QB 24 no 100.0 100.0 1.122 1.122 0.000 18 1 no 0.004 0 0
1 31 GLU QG 23 no 100.0 100.0 3.631 3.631 0.000 18 0 no 0.025 0 0
1 32 LEU QB 22 no 100.0 100.0 1.061 1.061 0.000 19 7 no 0.004 0 0
1 32 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 33 ARG QD 35 no 95.0 99.7 0.486 0.488 0.001 13 3 no 0.103 0 0
1 33 ARG QG 46 no 100.0 100.0 0.298 0.298 0.000 10 1 no 0.031 0 0
1 34 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.020 0 0
1 36 MET QB 43 no 100.0 100.0 1.065 1.065 0.000 11 3 no 0.029 0 0
1 36 MET QG 17 no 100.0 100.0 0.643 0.643 0.000 21 6 no 0.000 0 0
1 39 LEU QB 28 no 100.0 100.0 1.060 1.060 0.000 17 4 no 0.016 0 0
1 39 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 GLU QB 42 no 100.0 100.0 0.811 0.812 0.000 11 3 no 0.051 0 0
1 41 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QB 8 no 100.0 100.0 2.569 2.569 0.000 25 14 no 0.014 0 0
1 43 LEU QD 4 no 100.0 100.0 18.823 18.823 0.000 43 25 no 0.031 0 0
1 45 ASP QB 52 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 46 GLU QB 67 no 100.0 100.0 0.157 0.157 0.000 5 0 no 0.022 0 0
1 46 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QB 21 no 100.0 100.0 1.342 1.342 0.000 19 7 no 0.012 0 0
1 47 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 48 VAL QG 2 no 100.0 100.0 26.615 26.615 0.000 44 16 no 0.021 0 0
1 49 ASP QB 32 no 100.0 100.0 3.901 3.901 0.000 14 2 no 0.032 0 0
1 50 GLU QB 48 no 100.0 100.0 1.720 1.720 0.000 10 4 no 0.040 0 0
1 50 GLU QG 61 no 100.0 100.0 1.527 1.527 0.000 7 3 no 0.032 0 0
1 51 MET QB 37 no 80.0 100.0 0.038 0.038 0.000 13 5 no 0.000 0 0
1 51 MET QG 33 no 100.0 100.0 0.358 0.358 0.000 14 5 no 0.027 0 0
1 52 ILE QG 11 no 100.0 100.0 4.752 4.752 0.000 23 4 no 0.028 0 0
1 53 ARG QB 49 no 100.0 100.0 0.116 0.116 0.000 9 1 no 0.008 0 0
1 53 ARG QG 34 no 95.0 100.0 0.116 0.116 0.000 13 2 no 0.009 0 0
1 54 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ASP QB 9 no 100.0 100.0 0.503 0.503 0.000 24 2 no 0.005 0 0
1 57 ILE QG 20 no 100.0 99.9 0.702 0.702 0.000 19 6 no 0.043 0 0
1 58 ASP QB 51 no 100.0 100.0 0.395 0.395 0.000 8 0 no 0.000 0 0
1 59 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 60 ASP QB 54 no 100.0 100.0 0.935 0.935 0.000 8 1 no 0.000 0 0
1 61 GLY QA 47 no 15.0 100.0 0.001 0.001 0.000 10 3 no 0.000 0 0
1 62 GLN QB 13 no 100.0 99.8 1.866 1.869 0.003 22 5 no 0.098 0 0
1 62 GLN QE 56 no 70.0 99.8 0.293 0.294 0.001 8 5 no 0.050 0 0
1 62 GLN QG 29 no 100.0 100.0 1.068 1.068 0.000 17 5 no 0.000 0 0
1 63 VAL QG 3 no 100.0 100.0 39.499 39.499 0.000 43 13 no 0.000 0 0
1 64 ASN QB 15 no 90.0 99.8 0.718 0.719 0.001 21 1 no 0.068 0 0
1 64 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 65 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 GLU QB 39 no 100.0 99.9 0.436 0.436 0.001 12 1 no 0.058 0 0
1 66 GLU QG 36 no 100.0 99.9 0.669 0.669 0.001 13 4 no 0.043 0 0
1 67 GLU QB 6 no 100.0 99.9 1.054 1.055 0.001 28 8 no 0.046 0 0
1 67 GLU QG 5 no 100.0 100.0 4.182 4.182 0.000 30 8 no 0.033 0 0
1 68 PHE QB 16 no 100.0 100.0 2.222 2.222 0.000 21 5 no 0.011 0 0
1 69 VAL QG 1 no 100.0 100.0 23.596 23.597 0.000 46 12 no 0.041 0 0
1 70 GLN QB 25 no 100.0 100.0 4.795 4.795 0.000 18 6 no 0.020 0 0
1 70 GLN QE 65 no 100.0 100.0 0.379 0.379 0.000 6 3 no 0.027 0 0
1 70 GLN QG 27 no 100.0 99.9 0.674 0.675 0.001 17 4 no 0.054 0 0
1 71 HIS QB 18 no 100.0 100.0 1.286 1.286 0.000 20 5 no 0.035 0 0
1 72 MET QB 12 no 100.0 100.0 3.577 3.577 0.000 22 5 no 0.044 0 0
1 72 MET QG 30 no 100.0 100.0 0.911 0.911 0.000 16 3 no 0.035 0 0
1 75 LYS QB 68 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, April 27, 2024 7:07:36 PM GMT (wattos1)