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 |
|
|
448555 |
2o2o   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2o2o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 12.9
_Stereo_assign_list.Model_count 27
_Stereo_assign_list.Total_e_low_states 6.603
_Stereo_assign_list.Total_e_high_states 186.041
_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 13 ARG QB 51 no 74.1 85.5 0.989 1.156 0.167 26 0 no 0.949 0 5
1 13 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 GLU QB 61 no 63.0 63.5 0.258 0.407 0.148 7 2 no 0.730 0 8
1 17 ARG QB 58 no 55.6 80.4 0.111 0.138 0.027 20 0 no 0.563 0 1
1 18 ARG QB 54 no 59.3 78.0 0.921 1.181 0.260 24 0 no 0.587 0 7
1 20 ARG QB 33 no 85.2 86.8 0.753 0.868 0.115 37 12 no 0.425 0 0
1 21 CYS QB 2 no 100.0 100.0 5.038 5.039 0.001 71 0 no 0.071 0 0
1 22 GLN QB 31 no 100.0 99.3 0.045 0.045 0.000 38 3 no 0.028 0 0
1 22 GLN QG 69 no 92.6 92.6 1.928 2.083 0.155 1 0 yes 1.479 2 2
1 25 PHE QB 46 no 100.0 98.9 9.984 10.099 0.115 30 0 no 0.367 0 0
1 26 SER QB 62 no 96.3 96.0 7.801 8.123 0.323 5 0 yes 1.317 5 5
1 27 TYR QB 8 no 100.0 100.0 8.363 8.363 0.000 64 19 no 0.000 0 0
1 28 LEU QB 64 no 100.0 100.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 29 PRO QB 59 no 100.0 100.0 0.302 0.302 0.000 20 4 no 0.000 0 0
1 30 GLN QB 3 no 100.0 99.3 7.083 7.134 0.051 71 38 no 0.222 0 0
1 30 GLN QE 10 no 96.3 40.6 0.304 0.750 0.446 62 41 yes 1.462 5 7
1 30 GLN QG 14 no 100.0 100.0 0.068 0.068 0.000 55 35 no 0.000 0 0
1 31 ASN QB 17 no 88.9 100.0 0.310 0.310 0.000 50 20 no 0.000 0 0
1 31 ASN QD 43 no 77.8 100.0 1.451 1.451 0.000 31 26 no 0.000 0 0
1 32 ASP QB 45 no 96.3 96.9 0.210 0.216 0.007 30 0 no 0.229 0 0
1 33 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 22 0 no 0.000 0 0
1 34 GLU QB 41 no 100.0 98.0 0.372 0.380 0.008 32 4 no 0.155 0 0
1 35 LEU QB 19 no 100.0 100.0 16.964 16.964 0.000 46 14 no 0.015 0 0
1 36 GLU QB 18 no 100.0 95.3 0.190 0.200 0.009 49 14 no 0.056 0 0
1 36 GLU QG 35 no 100.0 99.6 0.194 0.195 0.001 36 14 no 0.092 0 0
1 37 LEU QB 12 no 100.0 97.6 0.423 0.433 0.010 58 15 no 0.108 0 0
1 38 LYS QB 22 no 100.0 99.9 8.997 9.003 0.006 44 0 no 0.061 0 0
1 40 GLY QA 40 no 18.5 99.9 0.138 0.138 0.000 33 0 no 0.038 0 0
1 41 ASP QB 13 no 100.0 87.6 0.887 1.012 0.125 56 1 no 0.402 0 0
1 42 ILE QG 23 no 100.0 99.8 8.169 8.185 0.015 44 3 no 0.111 0 0
1 43 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 44 GLU QG 9 no 85.2 56.9 1.558 2.740 1.182 63 14 yes 1.379 11 35
1 47 GLY QA 47 no 100.0 84.1 0.372 0.442 0.070 29 0 no 0.308 0 0
1 48 GLU QB 29 no 70.4 37.5 0.720 1.921 1.201 40 0 yes 2.403 11 59
1 50 GLU QB 6 no 100.0 98.3 2.444 2.487 0.043 67 16 no 0.189 0 0
1 51 GLU QB 50 no 100.0 100.0 0.119 0.119 0.000 26 0 no 0.036 0 0
1 51 GLU QG 67 no 88.9 100.0 0.409 0.409 0.000 2 0 no 0.000 0 0
1 52 GLY QA 36 no 100.0 100.0 5.188 5.188 0.000 35 0 no 0.023 0 0
1 53 TRP QB 1 no 100.0 99.9 4.313 4.319 0.006 73 5 no 0.098 0 0
1 54 TRP QB 32 no 100.0 100.0 2.753 2.753 0.000 37 0 no 0.000 0 0
1 55 GLU QB 63 no 14.8 100.0 0.002 0.002 0.000 4 4 no 0.000 0 0
1 55 GLU QG 53 no 100.0 99.7 2.316 2.323 0.007 25 8 no 0.086 0 0
1 56 GLY QA 28 no 100.0 91.4 0.379 0.415 0.036 40 0 no 0.113 0 0
1 58 LEU QB 16 no 100.0 100.0 0.353 0.353 0.000 50 5 no 0.000 0 0
1 59 ASN QB 4 no 100.0 100.0 0.941 0.941 0.000 70 20 no 0.000 0 0
1 59 ASN QD 20 no 100.0 100.0 2.513 2.513 0.000 46 25 no 0.000 0 0
1 60 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 25 0 no 0.000 0 0
1 61 LYS QB 26 no 100.0 99.8 0.708 0.710 0.002 41 11 no 0.157 0 0
1 61 LYS QE 66 no 92.6 97.7 4.073 4.171 0.097 2 0 yes 1.085 2 2
1 61 LYS QG 42 no 100.0 100.0 1.896 1.896 0.000 31 15 no 0.000 0 0
1 63 GLY QA 34 no 92.6 99.6 0.033 0.033 0.000 36 10 no 0.014 0 0
1 64 MET QB 11 yes 85.2 39.1 0.177 0.454 0.277 60 14 no 0.493 0 0
1 64 MET QG 24 no 18.5 100.0 0.020 0.020 0.000 44 21 no 0.000 0 0
1 65 PHE QB 48 no 100.0 100.0 9.619 9.619 0.000 29 4 no 0.000 0 0
1 66 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 40 15 no 0.000 0 0
1 66 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 28 25 no 0.000 0 0
1 67 SER QB 25 no 74.1 60.7 1.013 1.670 0.657 42 5 yes 1.137 8 14
1 68 ASN QB 5 no 100.0 99.4 16.695 16.795 0.100 70 44 no 0.347 0 0
1 68 ASN QD 37 no 100.0 100.0 2.755 2.755 0.000 35 20 no 0.000 0 0
1 69 PHE QB 38 no 100.0 100.0 7.084 7.086 0.002 34 0 no 0.080 0 0
1 70 ILE QG 15 no 100.0 99.8 10.871 10.893 0.023 51 0 no 0.103 0 0
1 72 GLU QB 7 no 100.0 98.8 11.884 12.026 0.142 66 14 no 0.337 0 0
1 72 GLU QG 39 no 81.5 89.4 0.123 0.138 0.015 34 14 no 0.213 0 0
1 73 LEU QB 68 no 100.0 100.0 0.258 0.258 0.000 1 0 no 0.000 0 0
1 76 GLU QB 56 no 96.3 99.4 0.366 0.368 0.002 20 0 no 0.102 0 0
1 76 GLU QG 60 no 74.1 51.2 0.381 0.745 0.363 7 0 yes 1.732 2 13
1 78 ASP QB 65 no 3.7 92.4 0.015 0.016 0.001 2 0 no 0.130 0 0
1 79 GLU QB 27 no 81.5 55.7 0.103 0.185 0.082 40 0 no 0.500 0 0
1 80 LEU QB 21 no 96.3 93.9 4.698 5.002 0.304 45 0 yes 1.485 3 3
1 82 ILE QG 44 no 85.2 97.0 0.033 0.035 0.001 30 0 no 0.217 0 0
stop_
save_
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