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 |
|
|
465520 |
2kvt   |
16791 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kvt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.1
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 5.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 39.502
_Stereo_assign_list.Total_e_high_states 242.717
_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 5 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 TYR QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 TYR QB 38 no 75.0 87.9 0.037 0.042 0.005 8 4 no 0.000 0 0
1 12 TYR QD 15 no 75.0 67.4 21.951 32.545 10.595 16 3 yes 3.902 43 45
1 12 TYR QE 14 no 75.0 68.6 31.895 46.470 14.574 17 8 yes 3.429 48 57
1 13 ILE QG 20 no 100.0 100.0 0.195 0.195 0.000 15 3 no 0.000 0 0
1 14 VAL QG 3 no 100.0 80.4 21.616 26.874 5.259 32 14 yes 3.513 15 15
1 16 ILE QG 4 no 100.0 100.0 0.215 0.215 0.000 23 10 no 0.015 0 0
1 17 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 17 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.053 0 0
1 18 LYS QB 7 no 95.0 99.7 0.085 0.085 0.000 19 8 no 0.048 0 0
1 18 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 18 LYS QG 19 no 100.0 100.0 1.336 1.336 0.000 15 2 no 0.000 0 0
1 19 GLY QA 21 no 100.0 100.0 0.409 0.409 0.000 15 6 no 0.000 0 0
1 20 LYS QB 28 no 100.0 100.0 0.621 0.621 0.000 11 7 no 0.005 0 0
1 20 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 21 PRO QD 39 no 75.0 100.0 0.156 0.156 0.000 8 5 no 0.000 0 0
1 21 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 23 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 23 GLN QG 42 no 100.0 100.0 2.587 2.587 0.000 7 4 no 0.000 0 0
1 25 VAL QG 18 no 100.0 100.0 5.419 5.419 0.000 15 0 no 0.000 0 0
1 27 TRP QB 6 no 90.0 98.5 0.041 0.042 0.001 19 4 no 0.063 0 0
1 28 TYR QB 9 no 100.0 97.4 1.813 1.861 0.048 17 4 no 0.197 0 0
1 28 TYR QD 5 yes 95.0 94.7 32.278 34.067 1.789 19 2 yes 2.491 10 11
1 28 TYR QE 24 yes 95.0 94.5 18.185 19.235 1.050 13 2 yes 2.428 5 7
1 29 GLN QB 13 no 100.0 99.9 0.237 0.237 0.000 17 7 no 0.061 0 0
1 29 GLN QE 8 no 100.0 0.0 0.000 0.000 0.000 18 14 no 0.000 0 0
1 29 GLN QG 12 no 75.0 94.7 0.010 0.011 0.001 17 6 no 0.080 0 0
1 30 LEU QB 10 no 100.0 100.0 0.276 0.276 0.000 17 5 no 0.000 0 0
1 30 LEU QD 1 no 100.0 100.0 10.789 10.790 0.000 48 16 no 0.029 0 0
1 31 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 ARG QD 40 no 100.0 0.0 0.000 2.835 2.835 8 8 no 0.025 0 0
1 31 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 33 ASP QB 72 no 100.0 0.0 0.000 3.337 3.337 4 2 no 0.000 0 0
1 35 PRO QB 53 no 55.0 100.0 0.287 0.287 0.000 5 2 no 0.000 0 0
1 35 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.089 0 0
1 36 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 PRO QB 77 no 95.0 100.0 0.323 0.323 0.000 3 0 no 0.010 0 0
1 37 PRO QD 36 no 95.0 99.6 0.345 0.346 0.001 8 4 no 0.089 0 0
1 38 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 40 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 40 LEU QD 2 no 100.0 100.0 7.637 7.637 0.000 43 20 no 0.025 0 0
1 41 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 42 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.023 0 0
1 43 GLU QG 11 no 100.0 99.9 0.472 0.473 0.000 17 6 no 0.050 0 0
1 44 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 45 PRO QB 52 no 100.0 100.0 0.313 0.313 0.000 5 0 no 0.000 0 0
1 45 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 PRO QG 46 no 100.0 99.9 0.335 0.336 0.000 6 0 no 0.070 0 0
1 48 GLN QB 26 no 100.0 100.0 0.429 0.429 0.000 12 3 no 0.007 0 0
1 48 GLN QE 25 no 100.0 100.0 0.512 0.512 0.000 12 3 no 0.000 0 0
1 48 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLU QB 23 no 100.0 100.0 2.622 2.622 0.000 13 0 no 0.065 0 0
1 49 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 MET QB 31 no 100.0 99.8 0.379 0.380 0.001 9 0 no 0.054 0 0
1 51 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 54 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 54 LYS QD 22 no 100.0 100.0 0.569 0.569 0.000 14 3 no 0.032 0 0
1 54 LYS QE 65 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.119 0 0
1 54 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 55 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 56 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 TYR QB 17 no 100.0 100.0 0.010 0.010 0.000 16 6 no 0.000 0 0
1 57 TYR QD 16 no 100.0 100.0 23.545 23.545 0.000 16 6 no 0.016 0 0
1 57 TYR QE 35 no 100.0 100.0 14.447 14.448 0.000 8 1 no 0.046 0 0
1 58 GLU QB 41 no 100.0 100.0 0.840 0.840 0.000 7 0 no 0.000 0 0
1 58 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.006 0 0
1 59 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.075 0 0
1 60 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 62 LYS QE 79 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 62 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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