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 |
|
|
545304 |
2lcl   |
17615 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lcl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 10.5
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 15.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 17.815
_Stereo_assign_list.Total_e_high_states 78.248
_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 MET QB 85 no 20.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 4 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QB 80 no 75.0 68.6 0.001 0.001 0.000 2 0 no 0.034 0 0
1 7 ASP QB 70 no 55.0 100.0 0.040 0.040 0.000 3 0 no 0.010 0 0
1 8 ILE QG 53 no 100.0 100.0 0.005 0.005 0.000 6 0 no 0.000 0 0
1 10 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 11 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QB 10 yes 100.0 88.3 0.775 0.878 0.103 19 8 no 0.005 0 0
1 14 PRO QD 18 no 100.0 100.0 0.158 0.158 0.000 14 6 no 0.000 0 0
1 14 PRO QG 14 no 100.0 100.0 1.331 1.331 0.000 16 5 no 0.022 0 0
1 15 TYR QB 31 no 100.0 100.0 1.418 1.418 0.000 10 4 no 0.008 0 0
1 16 PRO QB 45 no 20.0 79.3 0.013 0.016 0.003 8 4 no 0.063 0 0
1 16 PRO QD 21 no 100.0 100.0 0.026 0.026 0.000 13 7 no 0.176 0 0
1 16 PRO QG 65 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 17 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.002 0 0
1 18 ASP QB 15 yes 85.0 81.7 2.306 2.822 0.516 14 3 yes 1.126 6 9
1 19 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 20 VAL QG 2 no 100.0 94.6 8.434 8.914 0.480 38 10 no 0.008 0 0
1 21 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 22 ILE QG 48 no 40.0 62.7 0.112 0.179 0.067 7 1 no 0.335 0 0
1 24 GLU QB 35 no 85.0 74.2 0.022 0.030 0.008 9 1 no 0.305 0 0
1 24 GLU QG 60 no 30.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 25 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 PHE QB 23 no 100.0 99.9 1.443 1.445 0.002 12 3 no 0.000 0 0
1 28 GLU QB 51 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.030 0 0
1 28 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 30 PHE QB 17 yes 100.0 99.8 1.871 1.875 0.005 14 4 no 0.025 0 0
1 31 GLN QB 16 no 100.0 100.0 2.039 2.039 0.000 14 4 no 0.000 0 0
1 31 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 31 GLN QG 11 no 100.0 100.0 0.016 0.016 0.000 18 10 no 0.000 0 0
1 33 ILE QG 50 no 100.0 100.0 0.009 0.009 0.000 6 0 no 0.175 0 0
1 34 PHE QB 8 yes 100.0 93.5 9.215 9.854 0.639 19 7 no 0.935 0 3
1 36 GLU QB 64 no 40.0 64.1 0.000 0.001 0.000 4 1 no 0.051 0 0
1 36 GLU QG 63 no 70.0 72.3 0.004 0.006 0.002 4 1 no 0.333 0 0
1 37 PRO QB 41 no 100.0 100.0 1.619 1.619 0.000 8 0 no 0.017 0 0
1 37 PRO QD 83 no 100.0 100.0 1.601 1.601 0.000 2 2 no 0.007 0 0
1 38 ASP QB 59 no 60.0 36.6 0.431 1.178 0.747 5 0 yes 1.123 12 24
1 39 GLY QA 58 no 100.0 100.0 0.160 0.160 0.000 5 0 no 0.000 0 0
1 40 GLU QB 69 no 45.0 99.3 0.084 0.085 0.001 3 0 no 0.519 0 1
1 42 ARG QB 19 no 65.0 57.6 1.248 2.168 0.920 14 7 yes 1.215 23 39
1 42 ARG QD 37 no 50.0 94.8 0.032 0.033 0.002 9 7 no 0.124 0 0
1 42 ARG QG 26 no 60.0 19.2 0.000 0.001 0.001 12 6 no 0.033 0 0
1 43 SER QB 7 no 5.0 6.9 0.009 0.137 0.127 20 9 no 0.007 0 0
1 44 MET QB 56 no 10.0 15.4 0.007 0.045 0.038 6 3 no 0.030 0 0
1 44 MET QG 73 no 55.0 41.9 0.000 0.001 0.000 3 2 no 0.030 0 0
1 45 LEU QB 44 no 85.0 98.1 0.050 0.051 0.001 8 3 no 0.289 0 0
1 45 LEU QD 1 yes 85.0 73.9 7.127 9.643 2.516 43 18 yes 1.988 16 31
1 46 LEU QB 32 no 100.0 100.0 1.325 1.325 0.000 9 0 no 0.011 0 0
1 46 LEU QD 4 no 35.0 11.7 0.025 0.212 0.187 26 14 yes 1.121 1 5
1 47 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 47 LEU QD 6 no 60.0 41.9 1.821 4.348 2.527 21 9 yes 2.049 29 49
1 48 ASN QB 25 no 65.0 35.7 0.502 1.405 0.903 12 4 yes 1.216 11 14
1 48 ASN QD 67 no 30.0 100.0 0.003 0.003 0.000 4 4 no 0.000 0 0
1 49 LEU QB 55 no 75.0 53.7 0.011 0.020 0.009 6 2 no 0.035 0 0
1 49 LEU QD 9 yes 75.0 58.5 1.213 2.071 0.859 19 8 yes 1.840 5 10
1 50 ILE QG 57 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.035 0 0
1 51 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 51 ASN QD 86 no 10.0 100.0 0.002 0.002 0.000 1 1 no 0.000 0 0
1 52 LYS QB 43 no 65.0 58.2 0.001 0.001 0.000 8 3 no 0.068 0 0
1 52 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 53 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 53 GLU QG 28 no 85.0 100.0 0.049 0.049 0.000 11 4 no 0.000 0 0
1 54 ILE QG 29 no 80.0 76.6 0.074 0.097 0.023 11 8 no 0.000 0 0
1 55 LYS QB 61 no 90.0 94.3 0.029 0.031 0.002 5 1 no 0.302 0 0
1 55 LYS QD 82 no 75.0 77.3 0.308 0.398 0.091 2 2 no 0.000 0 0
1 55 LYS QG 20 no 100.0 100.0 0.001 0.001 0.000 13 3 no 0.000 0 0
1 56 HIS QB 24 no 100.0 72.9 1.724 2.364 0.640 12 4 no 0.000 0 0
1 57 SER QB 49 yes 90.0 87.9 1.433 1.631 0.198 6 0 yes 1.123 2 4
1 58 VAL QG 3 no 60.0 53.4 4.795 8.980 4.185 32 14 yes 2.171 31 61
1 59 LYS QB 30 no 85.0 84.7 1.576 1.861 0.285 10 3 yes 1.173 3 6
1 59 LYS QD 84 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.110 0 0
1 59 LYS QG 75 no 90.0 43.9 0.007 0.016 0.009 2 0 no 0.347 0 0
1 60 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 60 ASN QD 39 no 100.0 100.0 0.896 0.896 0.000 8 0 no 0.004 0 0
1 62 GLU QB 13 no 95.0 82.9 2.434 2.937 0.503 16 5 yes 1.254 2 6
1 62 GLU QG 36 no 0.0 0.0 0.000 0.002 0.002 9 4 no 0.000 0 0
1 63 PHE QB 5 no 85.0 42.1 0.167 0.397 0.230 21 6 no 0.008 0 0
1 64 ARG QB 38 no 5.0 86.0 0.004 0.005 0.001 8 0 no 0.030 0 0
1 65 LYS QB 46 yes 95.0 100.0 0.120 0.120 0.000 7 0 no 0.006 0 0
1 65 LYS QD 72 yes 95.0 98.8 0.167 0.169 0.002 3 1 no 0.199 0 0
1 65 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QB 22 no 50.0 9.3 0.101 1.083 0.981 12 0 yes 1.136 10 21
1 66 LEU QD 12 no 100.0 99.9 0.032 0.032 0.000 16 2 no 0.402 0 0
stop_
save_
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