NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
487169 |
2ko8   |
16492 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ko8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 6.0
_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 1.579
_Stereo_assign_list.Total_e_high_states 119.573
_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 2 VAL QG 78 no 90.0 100.0 1.969 1.969 0.000 15 0 no 0.054 0 0
1 6 ASP QB 75 no 5.0 100.0 0.000 0.000 0.000 17 1 no 0.000 0 0
1 7 ASP QB 60 no 15.0 79.7 0.001 0.001 0.000 28 9 no 0.044 0 0
1 8 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.000 0 0
1 8 LEU QD 11 no 100.0 99.8 3.017 3.021 0.005 51 22 no 0.202 0 0
1 9 GLU QB 63 no 30.0 100.0 0.000 0.000 0.000 27 7 no 0.000 0 0
1 10 VAL QG 54 no 100.0 100.0 18.830 18.832 0.002 28 3 no 0.063 0 0
1 12 CYS QB 84 no 100.0 97.7 0.773 0.791 0.019 12 4 no 0.388 0 0
1 15 CYS QB 24 yes 95.0 85.6 0.749 0.876 0.126 42 6 no 0.588 0 2
1 16 GLU QB 66 no 45.0 82.7 0.052 0.063 0.011 21 7 no 0.326 0 0
1 20 GLU QB 36 no 95.0 92.7 0.096 0.104 0.008 38 2 no 0.202 0 0
1 22 GLU QB 39 no 75.0 47.3 0.068 0.143 0.075 37 1 no 0.711 0 1
1 29 CYS QB 15 no 90.0 78.9 0.057 0.073 0.015 49 3 no 0.414 0 0
1 32 LYS QB 23 no 20.0 98.9 0.001 0.001 0.000 43 14 no 0.018 0 0
1 34 VAL QG 30 no 100.0 100.0 1.628 1.628 0.000 39 11 no 0.037 0 0
1 36 LEU QD 27 no 100.0 100.0 1.293 1.293 0.000 39 4 no 0.043 0 0
1 39 GLN QB 72 no 95.0 93.5 0.005 0.006 0.000 18 3 no 0.202 0 0
1 41 TYR QB 46 no 100.0 86.6 0.035 0.040 0.005 35 4 no 0.136 0 0
1 43 LEU QB 71 no 65.0 36.5 0.021 0.057 0.036 18 3 no 0.377 0 0
1 43 LEU QD 49 no 100.0 100.0 3.418 3.418 0.000 35 8 no 0.025 0 0
1 44 LEU QD 18 no 100.0 99.5 0.798 0.802 0.004 44 21 no 0.188 0 0
1 46 PHE QB 42 no 100.0 100.0 0.584 0.584 0.000 36 3 no 0.000 0 0
1 48 GLN QB 8 no 100.0 97.6 0.019 0.020 0.000 51 20 no 0.153 0 0
1 49 LYS QB 5 yes 90.0 88.5 1.021 1.153 0.133 53 17 no 0.624 0 1
1 50 HIS QB 33 no 45.0 79.3 0.018 0.023 0.005 39 19 no 0.235 0 0
1 51 LEU QD 3 no 100.0 99.9 4.823 4.826 0.004 61 37 no 0.123 0 0
1 52 ASN QB 59 no 100.0 100.0 0.034 0.034 0.000 28 9 no 0.000 0 0
1 53 LYS QB 51 no 95.0 59.4 0.085 0.143 0.058 35 19 no 0.438 0 0
2 2 VAL QG 77 no 90.0 100.0 1.969 1.969 0.000 15 0 no 0.057 0 0
2 6 ASP QB 74 no 5.0 100.0 0.000 0.000 0.000 17 1 no 0.000 0 0
2 7 ASP QB 58 no 20.0 9.2 0.000 0.000 0.000 28 9 no 0.031 0 0
2 8 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.000 0 0
2 8 LEU QD 10 no 100.0 99.8 2.988 2.992 0.005 51 22 no 0.183 0 0
2 9 GLU QB 62 no 30.0 100.0 0.000 0.000 0.000 27 7 no 0.000 0 0
2 10 VAL QG 53 no 100.0 100.0 18.822 18.824 0.001 28 3 no 0.070 0 0
2 12 CYS QB 83 no 100.0 97.9 0.911 0.930 0.020 13 4 no 0.347 0 0
2 15 CYS QB 20 no 70.0 3.2 0.002 0.076 0.074 43 6 no 0.386 0 0
2 16 GLU QB 65 no 40.0 81.5 0.048 0.059 0.011 21 7 no 0.326 0 0
2 20 GLU QB 35 no 70.0 94.9 0.289 0.305 0.015 38 2 no 0.305 0 0
2 22 GLU QB 38 no 70.0 42.1 0.084 0.200 0.116 37 1 no 0.953 0 3
2 29 CYS QB 14 no 95.0 94.9 0.096 0.101 0.005 49 3 no 0.232 0 0
2 32 LYS QB 22 no 20.0 100.0 0.001 0.001 0.000 43 14 no 0.000 0 0
2 34 VAL QG 29 no 100.0 100.0 1.605 1.605 0.000 39 11 no 0.046 0 0
2 36 LEU QD 26 no 100.0 100.0 1.290 1.291 0.000 39 4 no 0.043 0 0
2 39 GLN QB 70 no 95.0 93.5 0.005 0.005 0.000 18 3 no 0.183 0 0
2 41 TYR QB 45 no 100.0 88.4 0.036 0.041 0.005 35 4 no 0.129 0 0
2 43 LEU QB 69 no 75.0 54.3 0.034 0.063 0.029 18 3 no 0.382 0 0
2 43 LEU QD 48 no 100.0 100.0 3.408 3.408 0.000 35 8 no 0.016 0 0
2 44 LEU QD 17 no 100.0 99.2 0.789 0.795 0.006 44 21 no 0.248 0 0
2 46 PHE QB 41 no 100.0 100.0 0.581 0.581 0.000 36 3 no 0.000 0 0
2 48 GLN QB 7 no 100.0 96.6 0.019 0.020 0.001 51 20 no 0.151 0 0
2 49 LYS QB 6 yes 90.0 87.7 1.049 1.195 0.147 53 18 no 0.636 0 2
2 50 HIS QB 32 no 45.0 84.5 0.019 0.022 0.003 39 19 no 0.188 0 0
2 51 LEU QD 2 no 100.0 99.9 4.761 4.765 0.004 61 37 no 0.138 0 0
2 52 ASN QB 57 no 100.0 100.0 0.033 0.033 0.000 28 9 no 0.003 0 0
2 53 LYS QB 43 no 95.0 54.4 0.083 0.153 0.070 36 20 no 0.447 0 0
3 2 VAL QG 76 no 90.0 100.0 1.960 1.960 0.000 15 0 no 0.055 0 0
3 6 ASP QB 73 no 5.0 100.0 0.000 0.000 0.000 17 1 no 0.000 0 0
3 7 ASP QB 56 no 35.0 67.5 0.001 0.001 0.000 28 9 no 0.068 0 0
3 8 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.000 0 0
3 8 LEU QD 9 no 100.0 99.9 3.007 3.011 0.004 51 22 no 0.184 0 0
3 9 GLU QB 61 no 25.0 100.0 0.000 0.000 0.000 27 7 no 0.000 0 0
3 10 VAL QG 52 no 100.0 100.0 18.836 18.838 0.001 28 3 no 0.067 0 0
3 12 CYS QB 82 no 100.0 98.2 0.752 0.766 0.014 13 4 no 0.324 0 0
3 15 CYS QB 19 yes 100.0 86.6 0.787 0.908 0.121 43 6 no 0.662 0 2
3 16 GLU QB 64 no 45.0 83.9 0.046 0.054 0.009 21 7 no 0.295 0 0
3 20 GLU QB 34 no 75.0 96.4 0.333 0.345 0.012 38 2 no 0.241 0 0
3 22 GLU QB 37 no 70.0 50.6 0.100 0.198 0.098 37 1 no 0.860 0 4
3 29 CYS QB 13 no 30.0 17.9 0.009 0.051 0.042 49 3 no 0.630 0 2
3 32 LYS QB 21 no 20.0 100.0 0.001 0.001 0.000 43 14 no 0.000 0 0
3 34 VAL QG 28 no 100.0 100.0 1.625 1.625 0.000 39 11 no 0.039 0 0
3 36 LEU QD 25 no 100.0 100.0 1.301 1.301 0.000 39 4 no 0.044 0 0
3 39 GLN QB 68 no 95.0 91.3 0.004 0.005 0.000 18 3 no 0.184 0 0
3 41 TYR QB 44 no 100.0 86.7 0.035 0.040 0.005 35 4 no 0.162 0 0
3 43 LEU QB 67 no 65.0 40.5 0.024 0.059 0.035 18 3 no 0.388 0 0
3 43 LEU QD 47 no 100.0 100.0 3.374 3.374 0.000 35 8 no 0.012 0 0
3 44 LEU QD 16 no 100.0 99.3 0.797 0.802 0.006 44 21 no 0.235 0 0
3 46 PHE QB 40 no 100.0 100.0 0.583 0.583 0.000 36 3 no 0.000 0 0
3 48 GLN QB 12 no 100.0 97.3 0.019 0.020 0.001 50 19 no 0.149 0 0
3 49 LYS QB 4 yes 90.0 89.2 1.121 1.257 0.136 53 17 no 0.591 0 1
3 50 HIS QB 31 no 50.0 66.5 0.011 0.016 0.006 39 19 no 0.248 0 0
3 51 LEU QD 1 no 100.0 99.9 4.837 4.840 0.004 61 37 no 0.134 0 0
3 52 ASN QB 55 no 100.0 100.0 0.033 0.033 0.000 28 9 no 0.000 0 0
3 53 LYS QB 50 no 95.0 54.9 0.078 0.142 0.064 35 19 no 0.403 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 8, 2024 8:57:16 AM GMT (wattos1)