NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481186 |
1b2i   |
4276 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1b2i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 31.6
_Stereo_assign_list.Deassign_count 33
_Stereo_assign_list.Deassign_percentage 57.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3155.680
_Stereo_assign_list.Total_e_high_states 3644.483
_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 6 MET QB 34 yes 100.0 11.7 6.414 54.895 48.481 5 1 yes 6.166 40 44
1 7 HIS QB 55 yes 100.0 91.9 1.591 1.732 0.141 2 1 no 0.257 0 0
1 12 ASN QB 32 no 85.0 88.5 0.650 0.735 0.085 5 0 no 0.993 0 2
1 13 TYR QB 31 no 80.0 85.2 0.005 0.005 0.001 5 0 no 0.105 0 0
1 14 ASP QB 48 yes 100.0 40.2 13.663 33.992 20.329 3 1 yes 3.950 20 20
1 19 LYS QB 20 no 30.0 100.0 0.005 0.005 0.000 6 0 no 0.000 0 0
1 22 SER QB 42 yes 100.0 98.6 0.421 0.427 0.006 4 0 no 0.157 0 0
1 25 GLU QB 19 no 85.0 8.2 0.039 0.472 0.433 6 0 yes 0.746 0 17
1 26 CYS QB 6 no 70.0 0.8 3.063 364.807 361.745 9 3 yes 11.769 60 60
1 27 GLN QB 46 yes 80.0 2.2 1.432 65.073 63.641 4 2 yes 4.861 60 60
1 29 TRP QB 14 yes 75.0 1.5 0.326 21.130 20.804 7 1 yes 5.545 20 20
1 30 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 SER QB 41 no 45.0 8.3 0.105 1.266 1.161 4 0 yes 1.454 12 16
1 32 GLN QB 11 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 34 PRO QB 52 no 90.0 29.4 11.683 39.708 28.025 2 0 yes 6.596 20 20
1 35 HIS QB 51 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 37 HIS QB 18 no 90.0 12.3 8.151 66.494 58.343 6 0 yes 9.291 23 54
1 41 PRO QB 36 no 100.0 25.9 29.470 113.955 84.485 5 2 yes 8.988 40 40
1 43 LYS QB 45 no 100.0 100.0 0.082 0.082 0.000 4 2 no 0.396 0 0
1 43 LYS QG 49 no 100.0 100.0 0.082 0.082 0.000 3 2 no 0.396 0 0
1 44 PHE QB 30 no 90.0 34.6 9.170 26.502 17.332 5 0 yes 5.445 20 20
1 45 PRO QD 2 no 50.0 1.3 0.413 31.770 31.358 13 3 yes 3.962 96 121
1 45 PRO QG 17 no 55.0 4.3 0.068 1.583 1.515 7 3 yes 1.377 13 31
1 47 LYS QB 44 no 5.0 100.0 0.001 0.001 0.000 4 2 no 0.000 0 0
1 47 LYS QG 56 no 100.0 100.0 0.013 0.013 0.000 2 2 no 0.000 0 0
1 48 ASN QB 3 yes 100.0 25.3 35.196 139.030 103.834 11 5 yes 9.819 20 20
1 48 ASN QD 27 no 40.0 17.0 0.021 0.122 0.101 6 4 no 0.645 0 5
1 49 LEU QB 43 no 80.0 1.9 3.160 162.135 158.975 4 1 yes 10.812 40 40
1 50 LYS QB 26 yes 100.0 11.2 11.914 106.363 94.449 6 3 yes 7.116 40 40
1 51 LYS QB 13 yes 100.0 42.9 6.553 15.279 8.726 7 1 yes 3.197 25 46
1 52 ASN QB 7 yes 100.0 14.1 59.911 425.798 365.888 9 4 yes 10.092 119 120
1 53 TYR QB 23 no 100.0 17.8 17.041 95.879 78.838 6 1 yes 8.196 20 36
1 54 CYS QB 5 yes 100.0 11.6 36.277 312.833 276.556 10 2 yes 10.559 80 80
1 55 ARG QB 25 yes 100.0 22.7 23.738 104.476 80.737 6 2 yes 8.814 24 48
1 56 ASN QB 16 no 100.0 25.3 28.508 112.461 83.953 7 2 yes 7.034 60 60
1 57 PRO QB 54 yes 100.0 61.1 3.795 6.212 2.417 2 1 yes 1.825 20 20
1 57 PRO QD 4 no 80.0 4.2 0.309 7.390 7.082 11 6 yes 3.488 42 75
1 57 PRO QG 8 no 80.0 95.4 0.077 0.080 0.004 8 4 no 0.463 0 0
1 58 ASP QB 40 no 50.0 100.0 0.007 0.007 0.000 4 0 no 0.000 0 0
1 59 ARG QB 12 no 100.0 8.7 5.438 62.425 56.987 7 1 yes 7.983 20 36
1 61 LEU QB 29 no 95.0 35.3 0.074 0.209 0.135 5 0 no 0.567 0 2
1 62 ARG QB 39 no 95.0 93.8 0.037 0.040 0.002 4 0 no 0.288 0 0
1 63 PRO QB 24 no 100.0 38.3 23.776 62.144 38.368 6 2 yes 4.683 40 41
1 64 TRP QB 10 no 100.0 3.1 13.262 429.091 415.829 7 0 yes 13.082 80 80
1 66 PHE QB 33 yes 100.0 12.0 33.723 280.476 246.753 5 1 yes 13.914 60 60
1 69 ASP QB 15 yes 100.0 52.0 19.890 38.285 18.395 7 2 yes 4.134 59 60
1 72 LYS QB 35 yes 100.0 27.8 16.479 59.241 42.762 5 2 yes 4.833 80 80
1 73 ARG QB 38 yes 100.0 60.7 0.168 0.277 0.109 5 3 no 0.398 0 0
1 73 ARG QD 37 no 75.0 35.3 0.006 0.017 0.011 5 3 no 0.153 0 0
1 74 TRP QB 47 no 50.0 33.2 0.070 0.211 0.141 3 0 no 0.407 0 0
1 75 GLU QB 22 no 55.0 9.5 0.004 0.038 0.034 6 1 no 0.233 0 0
1 75 GLU QG 21 no 100.0 32.9 4.029 12.232 8.202 6 1 yes 2.918 40 40
1 76 LEU QB 28 no 100.0 25.0 29.817 119.486 89.669 5 0 yes 9.983 20 20
1 77 CYS QB 1 yes 100.0 10.4 27.852 266.691 238.838 13 3 yes 7.553 140 140
1 78 ASP QB 9 no 100.0 100.0 0.808 0.808 0.000 7 0 no 0.000 0 0
1 80 PRO QB 57 no 30.0 100.0 0.016 0.016 0.000 1 0 no 0.000 0 0
1 81 ARG QB 50 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. Monday, April 29, 2024 4:46:00 AM GMT (wattos1)