NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
414979 |
2d7p   |
10331 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d7p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_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 0.001
_Stereo_assign_list.Total_e_high_states 238.854
_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 10 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 12 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 13 ARG QB 21 no 100.0 100.0 0.300 0.300 0.000 17 8 no 0.000 0 0
1 13 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.007 0 0
1 14 LEU QB 15 no 100.0 100.0 3.725 3.725 0.000 19 8 no 0.005 0 0
1 14 LEU QD 1 no 100.0 100.0 14.623 14.623 0.000 39 10 no 0.002 0 0
1 16 VAL QG 6 no 100.0 100.0 6.436 6.436 0.000 25 4 no 0.002 0 0
1 18 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 19 LEU QD 4 no 100.0 100.0 3.411 3.411 0.000 30 9 no 0.002 0 0
1 20 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 21 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LEU QB 27 no 100.0 100.0 0.989 0.989 0.000 14 6 no 0.002 0 0
1 24 LEU QD 5 no 100.0 100.0 11.254 11.254 0.000 28 8 no 0.013 0 0
1 25 LYS QB 37 no 100.0 100.0 1.620 1.620 0.000 10 2 no 0.004 0 0
1 27 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLN QB 77 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.042 0 0
1 29 PRO QB 47 no 100.0 100.0 0.338 0.338 0.000 8 2 no 0.010 0 0
1 29 PRO QD 40 no 100.0 100.0 0.642 0.642 0.000 9 0 no 0.050 0 0
1 29 PRO QG 65 no 100.0 100.0 0.458 0.458 0.000 5 1 no 0.004 0 0
1 34 VAL QG 14 no 100.0 100.0 26.207 26.207 0.000 19 4 no 0.000 0 0
1 35 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QD 8 no 100.0 100.0 12.535 12.535 0.000 22 6 no 0.001 0 0
1 37 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 37 ASN QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 40 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 41 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 42 VAL QG 41 no 100.0 100.0 4.537 4.537 0.000 9 2 no 0.017 0 0
1 43 ILE QG 30 no 100.0 100.0 0.807 0.807 0.000 12 1 no 0.000 0 0
1 44 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 47 VAL QG 2 no 100.0 100.0 39.387 39.387 0.000 35 14 no 0.001 0 0
1 48 HIS QB 33 no 100.0 100.0 1.464 1.464 0.000 11 4 no 0.002 0 0
1 50 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 50 PRO QD 12 no 100.0 100.0 1.958 1.958 0.000 20 4 no 0.000 0 0
1 50 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 54 VAL QG 28 no 100.0 100.0 10.170 10.170 0.000 13 0 no 0.002 0 0
1 55 GLU QB 29 no 100.0 100.0 2.358 2.358 0.000 13 2 no 0.004 0 0
1 55 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 56 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 58 TYR QB 51 no 100.0 100.0 0.773 0.773 0.000 8 4 no 0.002 0 0
1 59 VAL QG 18 no 100.0 100.0 16.753 16.753 0.000 18 4 no 0.001 0 0
1 61 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 62 LEU QD 20 no 100.0 100.0 3.261 3.261 0.000 17 7 no 0.000 0 0
1 64 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 67 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 69 ILE QG 58 no 100.0 100.0 0.677 0.677 0.000 6 0 no 0.000 0 0
1 70 ARG QB 24 no 100.0 100.0 0.863 0.863 0.000 16 4 no 0.002 0 0
1 70 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 71 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 72 ILE QG 26 no 100.0 100.0 0.765 0.765 0.000 14 4 no 0.005 0 0
1 73 PRO QD 17 no 100.0 100.0 1.472 1.472 0.000 18 3 no 0.000 0 0
1 73 PRO QG 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 75 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 75 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 76 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 76 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 77 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 VAL QG 7 no 100.0 100.0 20.707 20.707 0.000 24 10 no 0.002 0 0
1 79 HIS QB 10 no 100.0 100.0 1.477 1.477 0.000 21 9 no 0.001 0 0
1 80 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.002 0 0
1 81 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 82 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 VAL QG 11 no 100.0 100.0 18.154 18.154 0.000 20 3 no 0.000 0 0
1 84 LYS QB 19 no 100.0 100.0 2.743 2.743 0.000 17 4 no 0.000 0 0
1 84 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 84 LYS QG 32 no 100.0 100.0 2.924 2.924 0.000 11 0 no 0.001 0 0
1 85 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0
1 86 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 89 HIS QB 57 no 100.0 100.0 1.405 1.405 0.000 6 0 no 0.000 0 0
1 90 ILE QG 9 no 100.0 100.0 1.000 1.000 0.000 22 8 no 0.008 0 0
1 91 PRO QB 64 no 100.0 99.9 0.186 0.186 0.000 5 0 no 0.019 0 0
1 91 PRO QD 23 no 100.0 100.0 1.253 1.253 0.000 16 4 no 0.050 0 0
1 91 PRO QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 SER QB 13 no 100.0 100.0 1.890 1.890 0.000 20 5 no 0.000 0 0
1 94 PRO QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 94 PRO QD 91 no 100.0 100.0 2.642 2.642 0.000 1 0 no 0.000 0 0
1 95 PHE QB 16 no 100.0 100.0 1.280 1.280 0.000 18 3 no 0.000 0 0
1 96 LYS QB 43 no 100.0 100.0 0.392 0.392 0.000 8 2 no 0.000 0 0
1 96 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LYS QG 56 no 100.0 100.0 1.124 1.124 0.000 7 2 no 0.000 0 0
1 97 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 98 ARG QB 22 no 100.0 100.0 1.555 1.555 0.000 16 4 no 0.000 0 0
1 98 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 98 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 99 VAL QG 3 no 100.0 100.0 12.340 12.340 0.000 33 13 no 0.002 0 0
1 100 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 101 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, May 4, 2024 6:36:42 PM GMT (wattos1)