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 |
|
|
590586 |
2n00   |
25510 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n00
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 23.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18.296
_Stereo_assign_list.Total_e_high_states 196.463
_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 1 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 GLU QB 22 no 100.0 72.4 0.979 1.351 0.372 8 0 yes 1.130 1 9
1 4 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 TYR QB 15 no 100.0 94.8 3.796 4.006 0.210 10 2 no 0.638 0 5
1 6 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 57 no 100.0 96.9 1.458 1.505 0.046 3 0 no 0.259 0 0
1 8 MET QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QB 54 no 100.0 0.0 0.000 0.059 0.059 4 0 no 0.453 0 0
1 9 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QB 9 no 70.0 6.0 0.220 3.690 3.469 13 2 yes 1.479 30 74
1 11 LEU QD 26 no 100.0 93.4 2.349 2.515 0.166 8 3 no 0.534 0 6
1 13 GLY QA 39 no 100.0 92.0 2.418 2.629 0.212 6 2 no 0.498 0 0
1 14 LEU QB 2 no 100.0 96.4 5.498 5.704 0.206 18 2 no 0.581 0 3
1 14 LEU QD 3 no 100.0 91.1 15.437 16.936 1.500 15 3 yes 1.265 20 21
1 15 ASP QB 56 no 100.0 0.0 0.000 0.122 0.122 4 2 no 0.534 0 6
1 16 HIS QB 61 no 100.0 0.0 0.000 0.026 0.026 2 0 no 0.476 0 0
1 17 ILE QG 34 no 100.0 95.6 0.750 0.785 0.035 6 0 no 0.379 0 0
1 21 GLU QB 8 no 100.0 96.0 1.320 1.375 0.055 13 0 no 0.380 0 0
1 22 LEU QB 33 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.189 0 0
1 23 LYS QE 60 no 100.0 0.0 0.000 0.061 0.061 2 0 no 0.513 0 2
1 24 ARG QG 59 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 25 PHE QB 21 no 100.0 0.0 0.000 0.017 0.017 8 0 no 0.500 0 0
1 26 LYS QB 24 no 100.0 0.0 0.000 0.225 0.225 8 2 no 0.456 0 0
1 27 TYR QB 14 no 100.0 84.2 5.362 6.369 1.006 10 2 yes 1.122 12 22
1 28 PHE QB 11 no 100.0 90.0 3.020 3.355 0.335 12 0 no 0.866 0 9
1 30 LEU QB 18 no 100.0 88.1 1.605 1.823 0.218 9 0 no 0.737 0 9
1 30 LEU QD 23 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.083 0 0
1 40 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 VAL QG 4 no 100.0 97.1 12.855 13.236 0.381 14 1 yes 1.057 4 8
1 45 ARG QB 50 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.124 0 0
1 45 ARG QG 58 no 100.0 0.0 0.000 0.044 0.044 2 0 no 0.528 0 1
1 47 GLU QB 37 no 100.0 85.6 8.421 9.835 1.413 6 1 yes 1.218 20 20
1 48 LEU QD 16 no 100.0 97.2 8.378 8.618 0.240 10 3 no 0.561 0 5
1 50 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 HIS QB 6 no 100.0 98.8 2.340 2.368 0.028 14 5 no 0.309 0 0
1 52 LEU QB 13 no 100.0 94.0 5.366 5.709 0.343 12 2 yes 0.708 0 14
1 52 LEU QD 5 no 100.0 93.8 10.390 11.077 0.687 14 4 yes 0.827 0 19
1 53 ILE QG 38 no 100.0 0.0 0.000 0.120 0.120 6 2 no 0.799 0 2
1 54 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 SER QB 32 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.346 0 0
1 62 VAL QG 1 no 100.0 98.2 40.513 41.255 0.742 36 4 no 0.799 0 18
1 64 LYS QB 36 no 100.0 99.1 1.025 1.034 0.009 6 1 no 0.137 0 0
1 64 LYS QG 35 no 85.0 93.8 0.799 0.852 0.053 6 1 no 0.381 0 0
1 66 ILE QG 27 no 100.0 97.7 3.861 3.952 0.091 7 0 no 0.526 0 2
1 67 ASN QB 31 no 100.0 0.0 0.000 0.250 0.250 6 0 no 0.925 0 8
1 68 ILE QG 7 no 100.0 90.2 5.518 6.116 0.597 13 0 yes 0.814 0 20
1 69 PHE QB 19 no 100.0 86.4 4.403 5.096 0.693 9 1 yes 0.869 0 20
1 70 GLN QB 12 no 100.0 98.8 3.226 3.267 0.040 12 1 no 0.335 0 0
1 70 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QB 46 no 100.0 0.0 0.000 0.159 0.159 4 0 no 0.496 0 0
1 72 LEU QB 17 no 100.0 86.6 2.510 2.898 0.388 9 0 no 0.489 0 0
1 74 TYR QB 20 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.210 0 0
1 75 MET QG 45 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.093 0 0
1 77 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ASN QB 30 no 80.0 89.3 1.116 1.250 0.134 6 0 no 0.872 0 4
1 82 GLU QB 29 no 100.0 97.2 3.911 4.023 0.112 6 0 no 0.344 0 0
1 84 LYS QB 67 no 100.0 81.7 2.931 3.587 0.656 1 0 yes 1.041 4 17
1 87 GLU QB 40 no 100.0 89.8 4.098 4.565 0.467 5 1 yes 0.698 0 10
1 87 GLU QG 66 no 100.0 0.0 0.000 0.110 0.110 2 2 no 0.700 0 2
1 89 GLU QG 43 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.203 0 0
1 90 ARG QB 42 no 100.0 85.4 2.828 3.312 0.484 4 0 yes 0.778 0 19
1 90 ARG QG 10 no 100.0 81.6 1.537 1.884 0.347 13 3 yes 1.021 1 11
1 91 LYS QD 28 no 90.0 50.8 0.834 1.641 0.807 7 1 yes 1.132 7 20
1 91 LYS QG 25 no 100.0 93.2 7.093 7.612 0.519 8 3 yes 0.860 0 18
1 93 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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