NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
439713 |
2k75   |
15902 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k75
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_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 0.050
_Stereo_assign_list.Total_e_high_states 72.020
_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 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 3 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.047 0 0
1 3 LEU QD 13 no 95.0 99.4 0.890 0.895 0.005 11 2 no 0.109 0 0
1 4 VAL QG 8 no 100.0 99.9 1.683 1.685 0.001 19 3 no 0.086 0 0
1 5 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 5 LYS QD 47 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 5 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.069 0 0
1 9 VAL QG 15 no 100.0 100.0 3.942 3.942 0.000 10 0 no 0.000 0 0
1 10 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.064 0 0
1 11 LEU QD 9 no 95.0 99.9 4.316 4.321 0.004 18 2 no 0.140 0 0
1 12 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 15 TYR QB 19 no 40.0 99.4 0.085 0.085 0.000 8 0 no 0.078 0 0
1 16 VAL QG 5 no 100.0 100.0 3.359 3.359 0.000 22 3 no 0.000 0 0
1 17 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 18 VAL QG 10 no 100.0 100.0 1.882 1.882 0.000 17 2 no 0.044 0 0
1 19 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ILE QG 28 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.111 0 0
1 26 HIS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 31 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 SER QB 43 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 39 VAL QG 1 no 100.0 100.0 6.098 6.098 0.000 37 6 no 0.026 0 0
1 40 TYR QB 23 no 100.0 0.0 0.000 0.005 0.005 7 2 no 0.193 0 0
1 41 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 42 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 43 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASP QB 40 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.300 0 0
1 51 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 54 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 55 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 56 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 GLN QE 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.077 0 0
1 60 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 60 LEU QD 7 no 100.0 100.0 2.964 2.964 0.000 20 9 no 0.001 0 0
1 62 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 65 VAL QG 18 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.071 0 0
1 66 VAL QG 11 no 100.0 100.0 7.348 7.348 0.000 14 2 no 0.000 0 0
1 67 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.057 0 0
1 70 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASN QD 53 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.129 0 0
1 72 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ARG QD 63 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.070 0 0
1 72 ARG QG 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.141 0 0
1 73 VAL QG 2 no 100.0 100.0 20.142 20.145 0.002 29 4 no 0.132 0 0
1 75 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLN QE 52 no 15.0 98.8 0.087 0.088 0.001 4 4 no 0.090 0 0
1 76 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASN QB 25 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.065 0 0
1 79 TYR QB 60 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 0.0 0.000 0.000 0.000 12 6 no 0.022 0 0
1 80 LEU QD 4 no 100.0 99.9 7.195 7.201 0.006 25 9 no 0.194 0 0
1 81 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LEU QB 20 no 10.0 100.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 82 LEU QD 6 no 100.0 100.0 4.095 4.095 0.000 22 6 no 0.000 0 0
1 83 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 VAL QG 3 no 100.0 100.0 4.650 4.650 0.000 26 2 no 0.045 0 0
1 85 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 SER QB 51 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.129 0 0
1 89 ARG QB 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.057 0 0
1 91 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 VAL QG 14 no 85.0 100.0 3.233 3.233 0.000 10 0 no 0.010 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 6:37:01 AM GMT (wattos1)