NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
548202 |
2lv9   |
18559 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lv9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.1
_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 14.898
_Stereo_assign_list.Total_e_high_states 134.307
_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 27 ASP QB 45 no 45.0 98.5 0.059 0.060 0.001 8 0 no 0.065 0 0
1 28 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 30 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 31 CYS QB 2 no 90.0 85.7 0.069 0.081 0.012 23 2 no 0.190 0 0
1 33 CYS QB 7 no 100.0 98.7 0.048 0.049 0.001 19 5 no 0.094 0 0
1 34 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.065 0 0
1 35 PHE QD 65 yes 100.0 100.0 15.256 15.256 0.000 6 4 no 0.040 0 0
1 38 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ASP QB 37 no 100.0 0.0 0.000 0.022 0.022 10 2 no 0.281 0 0
1 41 TYR QB 13 no 100.0 99.9 1.109 1.110 0.001 15 4 no 0.067 0 0
1 41 TYR QD 29 no 100.0 99.9 14.250 14.268 0.018 12 4 no 0.260 0 0
1 41 TYR QE 51 no 100.0 99.9 1.748 1.749 0.002 7 4 no 0.128 0 0
1 42 MET QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 MET QG 12 no 0.0 0.0 0.000 0.001 0.001 16 0 no 0.092 0 0
1 43 ILE QG 21 no 100.0 98.8 0.692 0.700 0.008 14 5 no 0.142 0 0
1 44 CYS QB 36 no 100.0 100.0 1.854 1.854 0.000 10 0 no 0.003 0 0
1 45 CYS QB 5 no 100.0 98.7 1.980 2.007 0.027 22 5 no 0.288 0 0
1 46 ASP QB 46 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.091 0 0
1 47 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 47 LYS QD 22 no 95.0 99.5 2.310 2.321 0.011 14 7 no 0.164 0 0
1 48 CYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 51 TRP QB 23 no 90.0 100.0 0.128 0.128 0.000 13 0 no 0.000 0 0
1 52 GLN QB 24 no 100.0 99.9 2.399 2.403 0.003 13 3 no 0.116 0 0
1 52 GLN QE 50 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.106 0 0
1 52 GLN QG 18 no 65.0 89.7 0.037 0.042 0.004 14 1 no 0.153 0 0
1 53 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 54 ILE QG 10 no 85.0 100.0 0.260 0.260 0.000 17 0 no 0.023 0 0
1 55 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 CYS QB 4 no 100.0 99.6 1.153 1.157 0.004 22 4 no 0.099 0 0
1 57 MET QB 20 no 100.0 100.0 1.995 1.996 0.001 14 4 no 0.068 0 0
1 59 ILE QG 19 no 100.0 99.9 0.595 0.596 0.000 14 4 no 0.046 0 0
1 60 ASP QB 11 no 100.0 99.1 0.606 0.612 0.006 16 0 no 0.218 0 0
1 61 ARG QB 49 no 95.0 100.0 0.013 0.013 0.000 8 4 no 0.000 0 0
1 61 ARG QD 31 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.128 0 0
1 61 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLN QG 59 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.148 0 0
1 63 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 ILE QG 17 no 100.0 99.9 0.471 0.472 0.001 14 0 no 0.073 0 0
1 65 PRO QD 16 no 100.0 99.9 0.959 0.960 0.001 14 0 no 0.090 0 0
1 65 PRO QG 26 no 100.0 99.2 1.252 1.261 0.009 12 2 no 0.144 0 0
1 68 TYR QB 14 no 100.0 100.0 1.397 1.397 0.000 15 6 no 0.000 0 0
1 68 TYR QD 66 no 100.0 100.0 11.665 11.665 0.000 5 1 no 0.046 0 0
1 68 TYR QE 39 no 100.0 100.0 4.265 4.265 0.000 10 4 no 0.032 0 0
1 69 LEU QB 8 no 100.0 99.5 2.090 2.101 0.011 19 10 no 0.199 0 0
1 69 LEU QD 1 no 100.0 100.0 39.891 39.911 0.020 50 21 no 0.239 0 0
1 70 CYS QB 6 no 100.0 100.0 2.267 2.267 0.000 21 9 no 0.003 0 0
1 71 GLU QB 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.122 0 0
1 71 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 CYS QB 3 no 100.0 99.8 2.519 2.525 0.006 23 12 no 0.146 0 0
1 74 GLN QB 62 no 100.0 0.0 0.000 0.011 0.011 6 2 no 0.203 0 0
1 74 GLN QE 80 no 100.0 0.0 0.000 0.005 0.005 4 4 no 0.181 0 0
1 74 GLN QG 79 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.072 0 0
1 75 PRO QB 84 no 100.0 100.0 0.508 0.508 0.000 2 0 no 0.035 0 0
1 75 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.058 0 0
1 77 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 38 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.200 0 0
1 79 ASP QB 63 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.212 0 0
1 80 LYS QG 15 no 100.0 0.0 0.000 0.004 0.004 14 0 no 0.173 0 0
1 81 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 ARG QB 48 no 0.0 0.0 0.000 0.006 0.006 8 4 no 0.212 0 0
1 82 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.061 0 0
1 85 LEU QB 28 no 100.0 100.0 0.063 0.063 0.000 12 4 no 0.000 0 0
1 85 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 86 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 GLN QB 30 no 100.0 54.8 2.349 4.283 1.935 12 6 no 0.155 0 0
1 87 GLN QE 27 no 100.0 99.8 0.902 0.903 0.002 12 4 no 0.116 0 0
1 87 GLN QG 25 no 90.0 14.5 2.162 14.875 12.713 13 5 no 0.166 0 0
1 88 ARG QB 34 no 55.0 98.3 0.087 0.088 0.002 10 0 no 0.109 0 0
1 88 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 90 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 ARG QD 69 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.516 0 1
1 91 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 92 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ASN QB 82 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.217 0 0
1 94 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 MET QG 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, June 11, 2024 6:12:01 AM GMT (wattos1)