NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
583331 |
2mvw   |
25288 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mvw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 38.3
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 12.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 76.081
_Stereo_assign_list.Total_e_high_states 209.667
_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 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLN QE 25 no 95.0 0.0 0.000 28.004 28.004 10 0 yes 6.658 77 93
1 11 VAL QG 1 no 100.0 58.3 28.069 48.118 20.049 32 6 yes 4.180 38 42
1 12 CYS QB 4 yes 100.0 92.0 2.606 2.833 0.228 26 5 no 0.000 0 0
1 15 CYS QB 24 yes 100.0 100.0 0.561 0.561 0.000 11 6 no 0.000 0 0
1 16 LYS QD 50 yes 100.0 100.0 0.222 0.222 0.000 5 1 no 0.000 0 0
1 16 LYS QG 32 yes 100.0 100.0 1.849 1.849 0.000 9 3 no 0.000 0 0
1 17 GLU QB 8 yes 100.0 99.8 5.366 5.375 0.010 15 6 no 0.000 0 0
1 17 GLU QG 22 yes 100.0 94.6 0.239 0.253 0.014 11 4 no 0.000 0 0
1 18 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 21 PHE QB 21 yes 100.0 87.3 1.911 2.190 0.278 11 4 yes 1.851 2 2
1 22 TRP QB 14 yes 100.0 100.0 1.857 1.857 0.000 13 2 no 0.000 0 0
1 23 CYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 CYS QB 46 no 100.0 0.0 0.000 1.095 1.095 6 2 no 0.000 0 0
1 27 GLU QB 67 yes 100.0 100.0 1.170 1.170 0.000 4 2 no 0.000 0 0
1 28 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 29 LEU QB 34 yes 100.0 100.0 1.166 1.166 0.000 7 0 no 0.000 0 0
1 29 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 30 LEU QB 12 yes 100.0 100.0 2.864 2.864 0.000 14 4 no 0.000 0 0
1 30 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 31 CYS QB 6 yes 100.0 99.9 4.945 4.949 0.004 26 7 no 0.000 0 0
1 33 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 CYS QB 11 yes 100.0 100.0 0.368 0.368 0.000 14 4 no 0.000 0 0
1 35 PHE QD 65 no 95.0 94.1 4.425 4.703 0.278 4 2 yes 1.200 1 1
1 38 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLN QE 37 no 85.0 32.4 4.344 13.425 9.081 7 1 yes 4.406 20 20
1 40 TRP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QD 15 no 100.0 100.0 2.717 2.717 0.000 12 0 no 0.000 0 0
1 43 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PRO QB 36 yes 100.0 100.0 2.480 2.480 0.000 7 1 no 0.000 0 0
1 48 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 LEU QB 31 yes 100.0 95.7 3.093 3.231 0.138 9 3 no 0.000 0 0
1 49 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
2 3 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 5 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 VAL QG 2 no 100.0 89.3 28.493 31.916 3.423 31 6 yes 1.959 16 33
2 12 CYS QB 3 yes 100.0 96.2 2.365 2.459 0.095 26 5 no 0.598 0 3
2 15 CYS QB 23 yes 100.0 100.0 0.699 0.699 0.000 11 6 no 0.000 0 0
2 16 LYS QD 49 yes 100.0 100.0 0.248 0.248 0.000 5 1 no 0.000 0 0
2 16 LYS QG 30 yes 100.0 100.0 1.878 1.878 0.000 9 3 no 0.000 0 0
2 17 GLU QB 7 yes 100.0 97.0 5.603 5.777 0.174 15 6 no 0.000 0 0
2 17 GLU QG 20 yes 100.0 68.7 0.450 0.655 0.205 11 4 no 0.000 0 0
2 18 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 21 PHE QB 19 yes 100.0 80.2 1.912 2.386 0.474 11 4 yes 1.960 4 4
2 22 TRP QB 13 yes 100.0 100.0 1.722 1.722 0.000 13 2 no 0.000 0 0
2 23 CYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 24 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 25 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 26 CYS QB 45 no 100.0 0.0 0.000 1.111 1.111 6 2 no 0.000 0 0
2 27 GLU QB 63 yes 100.0 100.0 1.216 1.216 0.000 4 2 no 0.000 0 0
2 28 GLN QE 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 29 LEU QB 33 yes 100.0 100.0 0.918 0.918 0.000 7 0 no 0.000 0 0
2 29 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 30 LEU QB 10 yes 100.0 100.0 3.175 3.175 0.000 14 4 no 0.000 0 0
2 30 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
2 31 CYS QB 5 no 60.0 37.7 1.027 2.721 1.695 26 7 yes 1.394 12 69
2 33 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 33 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 34 CYS QB 9 yes 100.0 100.0 0.549 0.549 0.000 14 4 no 0.000 0 0
2 35 PHE QD 61 no 90.0 89.3 3.934 4.408 0.474 4 2 yes 1.379 1 3
2 36 GLU QB 81 no 55.0 14.6 1.557 10.639 9.081 1 1 yes 3.668 19 20
2 38 HIS QB 28 yes 100.0 90.0 0.344 0.383 0.038 9 1 no 0.441 0 0
2 39 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 40 TRP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 42 LEU QD 16 yes 100.0 99.8 1.633 1.636 0.003 12 1 no 0.441 0 0
2 43 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 45 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 47 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 PRO QB 35 yes 100.0 100.0 2.295 2.295 0.000 7 1 no 0.000 0 0
2 48 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 49 LEU QB 29 yes 100.0 96.2 3.318 3.449 0.131 9 3 no 0.000 0 0
2 49 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
stop_
save_
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