NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
631758 |
6f55   |
34211 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6f55
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 7.4
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 18.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2976.820
_Stereo_assign_list.Total_e_high_states 3504.796
_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 3 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QG 53 no 100.0 99.8 1.470 1.472 0.002 3 1 no 0.083 0 0
1 5 GLY QA 10 no 100.0 99.9 1.868 1.870 0.002 13 2 no 0.080 0 0
1 7 ARG QB 80 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.048 0 0
1 7 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 VAL QG 1 no 100.0 99.6 1.833 1.840 0.007 31 7 no 0.109 0 0
1 9 ARG QB 74 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.057 0 0
1 11 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 TYR QB 51 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.070 0 0
1 13 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 TYR QB 34 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.087 0 0
1 16 GLY QA 33 no 100.0 99.8 1.260 1.263 0.003 6 0 no 0.074 0 0
1 17 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 17 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QB 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 20 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LEU QB 47 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.076 0 0
1 22 LEU QD 12 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.104 0 0
1 23 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PHE QB 18 no 100.0 100.0 1.473 1.473 0.000 10 0 no 0.000 0 0
1 25 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 28 GLU QB 32 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.057 0 0
1 28 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLU QG 31 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.067 0 0
1 30 LEU QB 21 no 100.0 99.9 7.242 7.253 0.011 9 1 no 0.078 0 0
1 30 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 MET QB 46 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.078 0 0
1 31 MET QG 45 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.088 0 0
1 32 LYS QB 38 no 100.0 99.6 1.433 1.438 0.005 6 5 no 0.078 0 0
1 32 LYS QE 23 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.068 0 0
1 32 LYS QG 14 no 100.0 99.6 2.683 2.693 0.010 11 3 no 0.080 0 0
1 34 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QB 15 no 100.0 22.6 76.502 339.001 262.499 11 4 yes 12.988 40 40
1 39 GLN QE 52 no 70.0 4.1 9.344 229.187 219.843 4 4 yes 10.582 31 34
1 39 GLN QG 9 no 70.0 9.8 5.131 52.106 46.975 13 2 yes 7.708 13 15
1 40 GLY QA 43 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.061 0 0
1 41 TRP QB 7 no 100.0 100.0 5.610 5.613 0.002 14 4 no 0.074 0 0
1 42 CYS QB 13 no 100.0 100.0 2.114 2.115 0.000 11 3 no 0.043 0 0
1 43 LYS QE 61 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.090 0 0
1 44 GLY QA 5 no 100.0 98.8 0.579 0.587 0.007 16 0 no 0.096 0 0
1 45 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LEU QD 11 no 0.0 0.0 0.000 0.003 0.003 12 0 no 0.093 0 0
1 47 LEU QD 29 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.092 0 0
1 49 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QB 19 no 100.0 99.7 2.644 2.652 0.008 10 1 no 0.086 0 0
1 53 LEU QD 2 no 90.0 98.3 0.863 0.878 0.015 18 4 no 0.123 0 0
1 54 TYR QB 22 no 100.0 99.7 3.034 3.043 0.008 8 0 no 0.081 0 0
1 55 PRO QB 24 no 100.0 99.9 1.145 1.146 0.001 7 0 no 0.068 0 0
1 55 PRO QD 4 no 100.0 99.9 9.239 9.248 0.009 17 1 no 0.079 0 0
1 55 PRO QG 27 no 100.0 99.4 0.613 0.617 0.004 6 0 no 0.077 0 0
1 57 ASN QB 3 no 100.0 20.6 86.635 420.242 333.608 18 12 yes 7.525 120 120
1 57 ASN QD 8 yes 100.0 21.6 19.259 89.357 70.098 14 8 yes 6.071 64 78
1 59 VAL QG 20 no 0.0 0.0 0.000 0.002 0.002 10 2 no 0.077 0 0
1 60 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 60 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 GLY QA 79 no 70.0 8.1 4.215 52.091 47.876 2 2 yes 6.348 10 10
2 4 PRO QB 40 yes 100.0 21.0 99.448 473.800 374.351 4 0 yes 11.645 40 40
2 4 PRO QD 77 yes 90.0 9.8 9.355 95.857 86.502 2 1 yes 6.900 20 20
2 6 PRO QB 6 no 90.0 8.4 8.021 95.451 87.430 14 2 yes 7.344 59 60
2 6 PRO QD 17 no 100.0 6.7 20.873 313.595 292.721 11 9 yes 7.181 90 90
2 8 PRO QD 16 yes 100.0 14.5 32.663 225.435 192.772 11 9 yes 8.796 91 104
2 9 PRO QB 39 no 100.0 18.8 62.526 332.433 269.907 4 0 yes 13.636 40 40
2 9 PRO QD 78 yes 100.0 15.1 25.818 171.161 145.343 2 2 yes 8.681 20 20
2 10 PRO QB 26 no 70.0 98.5 0.462 0.470 0.007 6 0 no 0.100 0 0
2 10 PRO QD 25 no 70.0 0.9 4.901 537.517 532.616 7 5 yes 13.130 70 70
2 11 ILE QG 55 no 70.0 99.3 1.199 1.208 0.009 2 0 no 0.090 0 0
2 12 LEU QB 81 yes 90.0 38.3 8.741 22.846 14.104 1 0 yes 6.829 10 10
2 12 LEU QD 54 no 100.0 99.8 7.779 7.798 0.019 2 0 no 0.117 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, May 6, 2024 8:05:46 AM GMT (wattos1)