NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481500 |
1e10   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e10
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 10.6
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 22.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.188
_Stereo_assign_list.Total_e_high_states 60.781
_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 20 no 95.0 95.6 2.751 2.879 0.128 9 0 yes 1.600 1 1
1 4 GLU QB 17 yes 100.0 100.0 1.648 1.648 0.000 10 0 no 0.018 0 0
1 5 TYR QB 6 yes 100.0 100.0 0.501 0.501 0.000 14 0 no 0.070 0 0
1 6 LEU QD 1 no 75.0 79.6 3.988 5.011 1.023 18 3 yes 1.728 7 18
1 7 ASN QB 19 yes 75.0 62.3 0.655 1.051 0.396 9 0 yes 1.083 3 10
1 7 ASN QD 60 no 15.0 97.8 0.005 0.005 0.000 3 0 no 0.020 0 0
1 8 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 LEU QD 24 no 70.0 42.8 3.254 7.604 4.350 8 3 yes 2.763 11 21
1 13 ASP QB 61 no 85.0 41.9 0.012 0.028 0.016 2 0 no 0.516 0 1
1 14 GLN QB 35 no 40.0 34.5 0.299 0.867 0.568 7 1 no 0.010 0 0
1 14 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 TRP QB 9 no 95.0 3.1 0.051 1.657 1.606 12 6 yes 2.364 11 12
1 17 ASP QB 23 no 100.0 100.0 0.438 0.438 0.000 8 0 no 0.000 0 0
1 19 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 23 LEU QB 43 no 70.0 59.6 0.310 0.520 0.210 6 0 yes 1.226 3 4
1 23 LEU QD 5 no 55.0 30.3 0.718 2.372 1.654 16 8 yes 2.090 16 22
1 24 PHE QB 33 no 20.0 100.0 0.004 0.004 0.000 7 0 no 0.000 0 0
1 26 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 32 LEU QB 22 no 90.0 100.0 0.219 0.219 0.000 8 0 no 0.000 0 0
1 32 LEU QD 45 no 60.0 44.1 0.180 0.408 0.228 6 2 yes 1.078 3 11
1 33 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 34 GLY QA 31 no 100.0 100.0 2.012 2.012 0.000 7 0 no 0.059 0 0
1 37 TYR QB 14 no 100.0 99.0 3.848 3.887 0.038 11 1 no 0.019 0 0
1 38 GLY QA 42 no 100.0 100.0 0.032 0.032 0.000 6 0 no 0.337 0 0
1 40 MET QB 12 no 100.0 100.0 2.104 2.104 0.000 11 0 no 0.024 0 0
1 40 MET QG 58 no 50.0 97.2 0.383 0.394 0.011 3 0 no 0.366 0 0
1 42 VAL QG 7 no 70.0 69.7 4.379 6.280 1.902 12 0 yes 2.359 11 18
1 45 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 GLU QB 41 no 60.0 78.8 0.128 0.163 0.034 6 0 no 0.609 0 2
1 47 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 48 ILE QG 56 no 70.0 82.6 0.221 0.268 0.047 3 0 no 0.559 0 1
1 55 GLN QB 18 yes 100.0 100.0 0.148 0.148 0.000 9 0 no 0.000 0 0
1 55 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 TYR QB 3 yes 100.0 100.0 3.187 3.188 0.001 17 0 no 0.124 0 0
1 58 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 75 VAL QG 2 no 100.0 100.0 4.754 4.754 0.000 17 0 no 0.067 0 0
1 76 LYS QB 11 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 77 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 78 GLY QA 8 no 100.0 100.0 0.052 0.052 0.000 12 2 no 0.419 0 0
1 80 ILE QG 40 no 100.0 100.0 0.292 0.292 0.000 6 0 no 0.005 0 0
1 81 ASP QB 39 yes 80.0 89.3 0.194 0.217 0.023 6 0 no 0.486 0 0
1 83 ASP QB 38 yes 85.0 88.3 0.261 0.296 0.035 6 0 no 0.682 0 1
1 92 GLU QB 52 no 35.0 45.5 0.010 0.021 0.012 4 0 no 0.482 0 0
1 93 VAL QG 21 no 35.0 62.6 0.745 1.190 0.445 8 0 yes 1.989 7 14
1 97 ASP QB 29 no 40.0 22.5 0.138 0.616 0.478 7 0 yes 1.285 8 8
1 98 VAL QG 16 no 60.0 36.4 0.553 1.520 0.967 10 0 yes 1.279 9 19
1 104 GLY QA 28 no 90.0 48.1 0.187 0.390 0.202 7 0 yes 1.455 2 3
1 105 SER QB 37 no 85.0 49.6 0.072 0.146 0.073 6 0 no 0.986 0 4
1 110 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 111 VAL QG 4 no 100.0 94.4 0.381 0.404 0.022 17 2 no 0.348 0 0
1 112 LYS QB 27 no 100.0 100.0 2.583 2.583 0.000 7 0 no 0.028 0 0
1 113 ILE QG 47 no 85.0 93.0 1.283 1.380 0.097 5 0 no 0.807 0 4
1 114 VAL QG 15 no 55.0 82.0 2.051 2.500 0.449 10 0 yes 1.825 22 22
1 116 ASN QB 13 no 75.0 67.2 0.021 0.031 0.010 11 1 no 0.604 0 1
1 116 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 118 LYS QD 64 no 100.0 100.0 0.060 0.060 0.000 1 0 yes 1.071 1 1
1 118 LYS QE 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 119 HIS QB 10 no 25.0 77.1 0.111 0.143 0.033 11 0 no 0.677 0 1
1 122 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 123 LEU QB 25 no 45.0 100.0 0.225 0.225 0.000 7 0 no 0.000 0 0
1 123 LEU QD 36 no 40.0 31.6 0.059 0.187 0.128 6 0 no 0.921 0 4
1 124 GLN QE 62 no 25.0 100.0 0.087 0.087 0.000 1 0 no 0.000 0 0
1 125 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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