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 |
|
|
411431 |
2aqc   |
6845 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2aqc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.173
_Stereo_assign_list.Total_e_high_states 52.599
_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 4 MET QB 67 no 10.0 88.3 0.000 0.000 0.000 5 0 no 0.020 0 0
1 6 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.023 0 0
1 7 MET QB 33 no 50.0 94.0 0.019 0.021 0.001 10 4 no 0.111 0 0
1 7 MET QG 43 no 5.0 96.9 0.001 0.001 0.000 9 4 no 0.011 0 0
1 8 ARG QD 35 no 90.0 99.7 1.040 1.043 0.003 10 6 no 0.194 0 0
1 8 ARG QG 32 no 0.0 0.0 0.000 0.002 0.002 10 4 no 0.112 0 0
1 9 MET QG 11 no 15.0 98.2 0.093 0.095 0.002 17 2 no 0.112 0 0
1 10 LYS QB 5 no 100.0 96.4 0.108 0.112 0.004 22 5 no 0.113 0 0
1 10 LYS QE 18 no 100.0 99.8 1.524 1.528 0.004 15 9 no 0.113 0 0
1 10 LYS QG 9 no 100.0 99.8 1.091 1.093 0.002 19 6 no 0.087 0 0
1 11 LYS QB 1 no 95.0 7.7 0.001 0.017 0.016 31 17 no 0.111 0 0
1 11 LYS QE 12 no 100.0 100.0 0.717 0.717 0.000 17 12 no 0.014 0 0
1 11 LYS QG 7 no 100.0 15.1 0.002 0.014 0.011 21 10 no 0.111 0 0
1 12 CYS QB 2 no 100.0 100.0 2.527 2.527 0.000 26 5 no 0.016 0 0
1 13 PRO QB 65 no 100.0 99.9 1.730 1.731 0.001 6 4 no 0.072 0 0
1 13 PRO QD 16 no 100.0 100.0 2.968 2.968 0.000 15 7 no 0.035 0 0
1 13 PRO QG 42 no 100.0 99.8 0.010 0.010 0.000 9 4 no 0.018 0 0
1 14 LYS QB 21 no 100.0 99.8 0.841 0.843 0.002 13 4 no 0.059 0 0
1 15 CYS QB 59 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 16 GLY QA 17 no 100.0 99.9 0.083 0.083 0.000 15 8 no 0.016 0 0
1 17 LEU QD 10 no 100.0 100.0 9.956 9.957 0.001 18 8 no 0.062 0 0
1 18 TYR QB 49 no 100.0 0.0 0.000 0.017 0.017 8 0 no 0.169 0 0
1 20 LEU QD 4 no 100.0 100.0 6.873 6.874 0.001 23 4 no 0.078 0 0
1 21 LYS QB 20 no 100.0 97.4 0.012 0.012 0.000 13 1 no 0.023 0 0
1 21 LYS QE 69 no 100.0 54.3 0.000 0.000 0.000 4 1 no 0.009 0 0
1 21 LYS QG 30 no 55.0 99.2 0.077 0.078 0.001 10 2 no 0.083 0 0
1 22 GLU QB 15 no 100.0 79.0 0.087 0.110 0.023 15 7 no 0.137 0 0
1 22 GLU QG 24 no 100.0 99.9 0.188 0.188 0.000 12 4 no 0.026 0 0
1 23 ILE QG 14 no 100.0 99.7 3.523 3.534 0.011 15 3 no 0.137 0 0
1 24 CYS QB 6 no 20.0 90.0 0.000 0.000 0.000 21 5 no 0.016 0 0
1 25 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 25 PRO QD 13 no 100.0 99.5 3.581 3.599 0.018 16 5 no 0.155 0 0
1 25 PRO QG 64 no 5.0 100.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 26 LYS QB 31 no 100.0 100.0 0.849 0.849 0.000 10 3 no 0.000 0 0
1 26 LYS QG 58 no 100.0 94.5 0.142 0.150 0.008 7 1 no 0.155 0 0
1 27 CYS QB 62 no 95.0 38.3 0.003 0.007 0.004 6 0 no 0.096 0 0
1 28 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QB 29 no 100.0 97.7 0.388 0.397 0.009 10 1 no 0.195 0 0
1 29 GLU QG 19 no 95.0 98.3 0.285 0.290 0.005 14 5 no 0.195 0 0
1 30 LYS QB 25 no 0.0 0.0 0.000 0.004 0.004 11 3 no 0.072 0 0
1 30 LYS QG 22 no 85.0 100.0 0.244 0.244 0.000 12 3 no 0.016 0 0
1 32 VAL QG 3 no 100.0 100.0 11.347 11.348 0.001 24 13 no 0.072 0 0
1 33 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 34 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 PRO QD 8 no 100.0 99.9 0.634 0.635 0.001 19 4 no 0.087 0 0
1 34 PRO QG 23 no 45.0 98.4 0.036 0.037 0.001 12 4 no 0.036 0 0
1 35 LYS QB 44 no 90.0 33.5 0.005 0.014 0.009 9 5 no 0.183 0 0
1 35 LYS QG 26 no 65.0 94.4 0.004 0.005 0.000 11 7 no 0.064 0 0
1 36 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 PRO QD 34 no 5.0 98.2 0.001 0.001 0.000 10 6 no 0.020 0 0
1 37 PRO QB 78 no 40.0 94.9 0.007 0.007 0.000 2 0 no 0.046 0 0
1 37 PRO QD 61 no 100.0 99.8 0.543 0.544 0.001 7 4 no 0.074 0 0
1 38 LYS QG 56 no 50.0 99.9 0.112 0.113 0.000 7 0 no 0.034 0 0
1 39 PHE QB 74 no 30.0 91.1 0.000 0.000 0.000 3 0 no 0.010 0 0
1 40 SER QB 48 no 10.0 99.9 0.006 0.006 0.000 8 0 no 0.010 0 0
1 41 LEU QB 41 no 5.0 99.2 0.005 0.005 0.000 9 3 no 0.016 0 0
1 41 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 42 GLU QB 47 no 5.0 40.6 0.000 0.001 0.000 8 0 no 0.090 0 0
1 44 ARG QB 40 no 40.0 99.6 0.027 0.027 0.000 9 3 no 0.023 0 0
1 44 ARG QG 60 no 95.0 26.9 0.000 0.000 0.000 7 3 no 0.012 0 0
1 45 TRP QB 73 no 25.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 GLY QA 46 no 100.0 0.1 0.000 0.001 0.001 8 0 no 0.046 0 0
1 47 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.004 0 0
1 48 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.004 0 0
1 49 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.029 0 0
1 50 ARG QB 27 no 40.0 98.3 0.037 0.037 0.001 10 0 no 0.079 0 0
1 51 MET QB 51 no 30.0 11.2 0.000 0.000 0.000 8 2 no 0.023 0 0
1 51 MET QG 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 52 LEU QB 38 no 10.0 79.2 0.000 0.000 0.000 9 0 no 0.015 0 0
1 52 LEU QD 37 no 65.0 100.0 0.277 0.277 0.000 9 0 no 0.026 0 0
1 53 LYS QB 77 no 10.0 96.0 0.001 0.001 0.000 2 0 no 0.029 0 0
1 54 ARG QB 45 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.152 0 0
1 56 LEU QB 50 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.096 0 0
1 56 LEU QD 63 no 5.0 100.0 0.007 0.007 0.000 6 2 no 0.000 0 0
1 57 LYS QB 66 no 40.0 88.1 0.000 0.000 0.000 5 0 no 0.019 0 0
1 58 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 ASN QD 76 no 50.0 100.0 0.319 0.319 0.000 2 0 no 0.000 0 0
1 59 LYS QB 36 no 15.0 5.2 0.000 0.001 0.001 9 0 no 0.112 0 0
1 60 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 60 ASN QD 75 no 60.0 100.0 0.093 0.093 0.000 3 1 no 0.000 0 0
1 61 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 63 GLU QB 80 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
stop_
save_
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