NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
429115 |
2ivw   |
7209 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ivw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 9.4
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.506
_Stereo_assign_list.Total_e_high_states 87.168
_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 8 ASN QB 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
1 17 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 19 LEU QB 21 no 100.0 100.0 1.027 1.027 0.000 9 2 no 0.052 0 0
1 19 LEU QD 11 no 95.0 0.0 0.000 0.020 0.020 12 2 no 0.365 0 0
1 21 LYS QB 18 no 100.0 100.0 5.177 5.177 0.000 9 1 no 0.044 0 0
1 21 LYS QG 12 no 100.0 99.7 3.114 3.123 0.009 11 1 no 0.130 0 0
1 22 PHE QB 24 no 100.0 100.0 2.173 2.174 0.000 8 0 no 0.051 0 0
1 24 LEU QD 31 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.051 0 0
1 26 ASN QB 20 no 100.0 100.0 2.304 2.305 0.000 9 2 no 0.044 0 0
1 26 ASN QD 4 no 100.0 100.0 3.846 3.847 0.001 17 2 no 0.138 0 0
1 27 MET QB 23 no 100.0 99.9 1.254 1.255 0.001 8 0 no 0.100 0 0
1 29 TYR QB 3 no 100.0 99.7 3.114 3.124 0.009 19 6 no 0.143 0 0
1 30 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 31 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 33 LEU QB 28 no 100.0 100.0 0.825 0.825 0.000 7 0 no 0.003 0 0
1 37 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 SER QB 45 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.149 0 0
1 41 GLY QA 44 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.085 0 0
1 44 GLU QB 17 no 100.0 99.8 4.268 4.277 0.009 9 0 no 0.118 0 0
1 46 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLY QA 42 yes 100.0 100.0 0.322 0.322 0.000 4 0 no 0.000 0 0
1 50 TYR QB 7 no 100.0 99.7 9.782 9.815 0.033 13 0 no 0.209 0 0
1 52 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 53 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLY QA 41 yes 100.0 100.0 2.135 2.135 0.000 4 0 no 0.058 0 0
1 56 ASN QB 6 no 100.0 99.9 1.805 1.806 0.001 14 3 no 0.064 0 0
1 56 ASN QD 16 no 100.0 99.9 2.284 2.286 0.002 10 1 no 0.120 0 0
1 57 TYR QB 40 no 100.0 100.0 1.193 1.193 0.000 4 0 no 0.000 0 0
1 58 LEU QB 29 no 100.0 100.0 0.394 0.394 0.000 7 2 no 0.000 0 0
1 58 LEU QD 13 no 100.0 100.0 5.276 5.277 0.001 11 3 no 0.124 0 0
1 59 GLY QA 19 yes 100.0 99.9 0.791 0.792 0.001 9 2 no 0.051 0 0
1 60 GLN QB 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0
1 61 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 61 ASN QD 2 no 100.0 99.9 3.434 3.439 0.005 19 6 no 0.177 0 0
1 62 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLY QA 27 yes 100.0 100.0 1.798 1.798 0.000 7 0 no 0.000 0 0
1 64 ARG QB 32 no 100.0 100.0 0.951 0.951 0.000 5 0 no 0.000 0 0
1 66 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 SER QB 56 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.227 0 0
1 74 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 75 LEU QB 15 no 100.0 98.6 1.682 1.705 0.024 10 1 no 0.270 0 0
1 75 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 76 ASN QB 37 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.110 0 0
1 78 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 79 ILE QG 36 no 100.0 100.0 0.407 0.407 0.000 4 0 no 0.002 0 0
1 80 GLU QB 33 no 100.0 99.7 2.775 2.784 0.009 5 1 no 0.143 0 0
1 80 GLU QG 9 no 100.0 100.0 5.048 5.049 0.000 12 1 no 0.029 0 0
1 81 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 84 GLY QA 35 yes 100.0 100.0 0.256 0.256 0.000 4 0 no 0.017 0 0
1 85 ASN QD 5 no 100.0 99.4 3.599 3.621 0.022 16 3 no 0.146 0 0
1 86 TRP QB 25 no 100.0 99.9 0.773 0.773 0.001 8 2 no 0.062 0 0
1 87 VAL QG 8 no 100.0 99.9 8.602 8.607 0.005 13 3 no 0.125 0 0
1 89 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLU QB 26 no 100.0 100.0 0.703 0.703 0.000 7 0 no 0.018 0 0
1 93 LEU QB 34 no 100.0 99.9 2.270 2.272 0.003 4 0 no 0.104 0 0
1 93 LEU QD 14 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.056 0 0
1 95 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 96 ASN QD 1 yes 95.0 35.5 1.282 3.615 2.334 25 4 yes 1.531 19 26
1 98 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 104 GLN QB 48 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 11, 2024 4:40:22 PM GMT (wattos1)