NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
385583 |
1l3e   |
5306 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1l3e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_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 17
_Stereo_assign_list.Total_e_low_states 0.574
_Stereo_assign_list.Total_e_high_states 1.034
_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 5 GLU QB 62 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.155 0 0
1 8 LEU QB 61 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.090 0 0
1 8 LEU QD 1 no 52.9 100.0 0.018 0.018 0.000 28 10 no 0.000 0 0
1 9 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 9 PRO QD 26 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.088 0 0
1 10 GLN QB 98 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.043 0 0
1 10 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 TYR QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 15 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 CYS QB 58 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.075 0 0
1 17 GLU QB 57 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.055 0 0
1 18 VAL QG 8 no 100.0 100.0 0.225 0.225 0.000 14 2 no 0.000 0 0
1 19 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 19 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 21 PRO QB 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.057 0 0
1 21 PRO QD 34 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.101 0 0
1 23 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 GLY QA 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.045 0 0
1 26 ARG QB 55 no 100.0 0.0 0.000 0.043 0.043 4 0 no 0.276 0 0
1 27 ASN QB 15 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.115 0 0
1 28 LEU QB 54 no 100.0 0.0 0.000 0.042 0.042 4 0 no 0.216 0 0
1 29 LEU QB 53 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.232 0 0
1 29 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QB 25 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.114 0 0
1 30 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 31 GLY QA 52 no 100.0 0.0 0.000 0.032 0.032 4 0 no 0.216 0 0
1 33 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 34 LEU QB 92 no 100.0 0.0 0.000 0.038 0.038 2 0 no 0.204 0 0
1 34 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 35 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 LEU QD 2 no 70.6 100.0 0.072 0.072 0.000 26 9 no 0.000 0 0
1 40 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
2 9 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 10 PRO QD 90 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
2 13 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
2 14 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
2 17 GLN QE 5 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.024 0 0
2 17 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 18 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 18 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
2 20 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
2 20 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0
2 21 VAL QG 99 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 22 LEU QB 86 no 100.0 0.0 0.000 0.027 0.027 2 0 no 0.284 0 0
2 22 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 23 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 23 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
2 24 LEU QB 33 no 94.1 0.0 0.000 0.011 0.011 6 0 no 0.123 0 0
2 24 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 22 3 no 0.000 0 0
2 25 HIS QB 50 no 100.0 0.0 0.000 0.080 0.080 4 0 no 0.290 0 0
2 27 HIS QB 38 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.080 0 0
2 28 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
2 29 CYS QB 32 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.036 0 0
2 30 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
2 30 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
2 33 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 39 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 43 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
2 43 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 47 CYS QB 31 no 100.0 0.0 0.000 0.026 0.026 6 0 no 0.214 0 0
2 51 LYS QB 80 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.104 0 0
2 51 LYS QD 79 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0
2 51 LYS QE 78 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
2 51 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 52 ASN QB 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.047 0 0
2 53 VAL QG 6 no 88.2 100.0 0.030 0.030 0.000 18 4 no 0.000 0 0
2 54 LEU QB 49 no 100.0 0.0 0.000 0.078 0.078 4 0 no 0.292 0 0
2 54 LEU QD 16 no 29.4 100.0 0.008 0.008 0.000 8 1 no 0.000 0 0
2 56 HIS QB 48 no 100.0 0.0 0.000 0.045 0.045 4 0 no 0.240 0 0
2 57 MET QB 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.028 0 0
2 57 MET QG 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 59 HIS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
2 60 CYS QB 13 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.078 0 0
2 61 GLN QB 76 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
2 63 GLY QA 21 no 0.0 0.0 0.000 0.024 0.024 8 4 no 0.264 0 0
2 66 CYS QB 12 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.096 0 0
2 68 VAL QG 9 no 94.1 100.0 0.107 0.107 0.000 13 4 no 0.000 0 0
2 70 HIS QB 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 71 CYS QB 10 no 100.0 0.0 0.000 0.036 0.036 12 4 no 0.212 0 0
2 74 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 75 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 80 HIS QB 75 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.044 0 0
2 81 TRP QB 18 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.114 0 0
2 83 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
2 83 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 84 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
2 90 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
2 90 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 91 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 92 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
2 94 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 94 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 95 LEU QB 28 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.133 0 0
2 95 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
2 96 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 97 ASN QB 70 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. Friday, May 3, 2024 10:01:09 AM GMT (wattos1)