NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
533632 |
2ky9   |
27741 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ky9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_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 0.308
_Stereo_assign_list.Total_e_high_states 196.616
_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 1 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 3 VAL QG 14 no 100.0 99.9 6.365 6.369 0.004 50 8 no 0.121 0 0
1 4 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 5 SER QB 49 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.081 0 0
1 6 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 GLN QE 102 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.082 0 0
1 6 GLN QG 40 no 100.0 0.0 0.000 0.006 0.006 12 0 no 0.198 0 0
1 7 VAL QG 6 no 100.0 99.8 12.211 12.239 0.028 62 14 no 0.230 0 0
1 8 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 9 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 SER QB 48 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.111 0 0
1 13 HIS QB 51 no 35.0 100.0 0.196 0.196 0.000 10 0 no 0.000 0 0
1 14 MET QB 100 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.401 0 0
1 14 MET QG 39 no 100.0 0.0 0.000 0.009 0.009 12 0 no 0.162 0 0
1 15 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 MET QB 47 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.111 0 0
1 18 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 18 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 19 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 21 GLU QB 25 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.103 0 0
1 21 GLU QG 38 no 100.0 0.0 0.000 0.015 0.015 12 0 no 0.238 0 0
1 24 VAL QG 5 no 100.0 100.0 2.420 2.421 0.001 64 16 no 0.081 0 0
1 26 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 28 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 29 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 34 VAL QG 10 no 100.0 99.9 23.296 23.313 0.017 54 12 no 0.205 0 0
1 35 VAL QG 4 no 100.0 100.0 11.767 11.767 0.000 64 16 no 0.000 0 0
1 37 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.000 0 0
1 39 PRO QB 93 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.196 0 0
1 39 PRO QD 18 no 45.0 99.2 0.644 0.650 0.005 24 4 no 0.123 0 0
1 46 VAL QG 15 no 100.0 99.9 8.988 8.998 0.010 46 4 no 0.148 0 0
1 47 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 HIS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 49 HIS QB 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 LYS QE 104 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.109 0 0
1 51 TRP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 VAL QG 12 no 100.0 100.0 11.157 11.161 0.004 52 16 no 0.102 0 0
1 53 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLN QE 65 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.097 0 0
1 54 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLU QG 37 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.064 0 0
1 57 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 LYS QB 62 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.105 0 0
1 58 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LYS QB 44 no 100.0 0.0 0.000 0.013 0.013 12 4 no 0.318 0 0
1 63 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LEU QB 17 no 100.0 98.7 0.801 0.812 0.010 28 6 no 0.144 0 0
1 65 LEU QD 3 no 100.0 99.9 23.800 23.820 0.019 64 14 no 0.318 0 0
1 66 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 66 GLN QE 84 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.102 0 0
1 67 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 67 PRO QG 60 no 10.0 100.0 0.049 0.049 0.000 8 0 no 0.000 0 0
1 69 ASP QB 46 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.075 0 0
1 70 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 70 GLN QG 36 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.101 0 0
1 71 VAL QG 13 no 100.0 100.0 5.199 5.199 0.000 50 2 no 0.000 0 0
1 72 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 73 LEU QB 16 no 100.0 99.7 0.699 0.701 0.002 32 8 no 0.098 0 0
1 73 LEU QD 2 no 100.0 99.8 8.536 8.550 0.013 68 26 no 0.187 0 0
1 74 GLU QB 35 no 100.0 99.8 2.547 2.551 0.004 12 0 no 0.152 0 0
1 74 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 76 SER QB 58 no 0.0 0.0 0.000 0.006 0.006 8 0 no 0.128 0 0
1 77 HIS QB 33 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.143 0 0
1 80 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 82 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 83 GLY QA 31 no 15.0 73.1 0.012 0.016 0.004 12 0 no 0.210 0 0
1 87 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.059 0 0
1 88 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 89 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.028 0 0
1 92 GLU QB 81 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.192 0 0
1 93 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 96 VAL QG 7 no 100.0 99.9 12.285 12.294 0.009 60 8 no 0.128 0 0
1 97 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 20 20 no 0.000 0 0
1 98 MET QB 24 no 50.0 99.0 0.529 0.534 0.005 16 0 no 0.161 0 0
1 98 MET QG 20 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 99 VAL QG 8 no 100.0 100.0 14.124 14.129 0.005 60 16 no 0.166 0 0
1 101 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 106 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 108 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 110 VAL QG 9 no 100.0 99.9 9.633 9.643 0.011 56 8 no 0.187 0 0
1 111 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 111 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.005 0 0
1 114 LYS QE 77 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 114 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 TRP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 VAL QG 11 no 100.0 99.9 21.481 21.492 0.011 52 16 no 0.154 0 0
1 118 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.058 0 0
1 120 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 120 GLU QG 53 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.165 0 0
1 121 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 121 LEU QD 1 no 100.0 100.0 19.569 19.569 0.000 68 26 no 0.012 0 0
1 122 SER QB 29 no 0.0 0.0 0.000 0.003 0.003 12 0 no 0.151 0 0
1 124 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 124 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 2:22:44 AM GMT (wattos1)