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 |
|
|
436014 |
2k0b   |
15591 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k0b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_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 30
_Stereo_assign_list.Total_e_low_states 0.274
_Stereo_assign_list.Total_e_high_states 39.533
_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 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 3 PRO QD 58 no 6.7 49.8 0.002 0.004 0.002 5 3 no 0.137 0 0
1 3 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 4 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QD 69 no 13.3 99.7 0.028 0.028 0.000 3 3 no 0.046 0 0
1 4 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 5 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ASP QB 42 no 80.0 98.0 0.157 0.160 0.003 8 2 no 0.301 0 0
1 8 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 8 PRO QD 55 no 100.0 0.0 0.000 0.007 0.007 6 2 no 0.193 0 0
1 8 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 9 ARG QB 15 no 100.0 99.5 3.186 3.203 0.018 12 3 no 0.227 0 0
1 9 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 9 ARG QG 48 no 13.3 100.0 0.004 0.004 0.000 7 3 no 0.006 0 0
1 10 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 10 LEU QD 6 no 96.7 99.9 1.924 1.926 0.002 17 3 no 0.134 0 0
1 11 ILE QG 29 no 33.3 98.5 0.040 0.041 0.001 9 0 no 0.136 0 0
1 12 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QG 70 no 3.3 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 13 SER QB 25 no 10.0 100.0 0.001 0.001 0.000 10 2 no 0.000 0 0
1 14 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 14 LEU QD 39 no 3.3 100.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 15 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 16 GLN QB 20 no 60.0 100.0 0.052 0.052 0.000 11 2 no 0.000 0 0
1 16 GLN QE 35 no 93.3 99.4 1.320 1.328 0.008 9 6 no 0.179 0 0
1 16 GLN QG 34 no 100.0 100.0 0.001 0.001 0.000 9 4 no 0.072 0 0
1 17 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 MET QG 59 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 18 LEU QB 18 no 3.3 85.6 0.000 0.000 0.000 11 0 no 0.009 0 0
1 18 LEU QD 46 no 80.0 100.0 2.867 2.867 0.000 7 0 no 0.051 0 0
1 19 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 MET QB 28 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 20 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.071 0 0
1 22 PHE QB 8 no 36.7 99.8 0.047 0.047 0.000 16 2 no 0.052 0 0
1 23 SER QB 37 no 0.0 0.0 0.000 0.004 0.004 8 0 no 0.250 0 0
1 24 ASP QB 31 no 100.0 100.0 0.001 0.001 0.000 9 1 no 0.119 0 0
1 25 GLU QB 36 no 80.0 97.9 0.257 0.262 0.005 8 0 no 0.226 0 0
1 25 GLU QG 45 no 56.7 98.3 0.054 0.054 0.001 7 0 no 0.152 0 0
1 26 GLY QA 44 no 100.0 0.0 0.000 0.002 0.002 7 0 no 0.127 0 0
1 27 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 TRP QB 23 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 29 LEU QB 5 no 83.3 51.9 0.027 0.053 0.025 22 3 no 0.291 0 0
1 29 LEU QD 3 no 100.0 100.0 5.358 5.359 0.002 28 4 no 0.124 0 0
1 31 ARG QB 53 no 100.0 0.0 0.000 0.004 0.004 6 1 no 0.248 0 0
1 31 ARG QD 40 no 70.0 98.7 0.253 0.256 0.003 8 2 no 0.177 0 0
1 31 ARG QG 47 no 33.3 98.8 0.445 0.450 0.005 7 1 no 0.127 0 0
1 32 LEU QB 12 no 20.0 96.6 0.006 0.006 0.000 14 4 no 0.078 0 0
1 32 LEU QD 2 no 100.0 99.4 2.596 2.611 0.015 36 8 no 0.197 0 0
1 33 LEU QB 9 no 93.3 99.9 0.623 0.624 0.000 16 4 no 0.067 0 0
1 33 LEU QD 1 no 100.0 99.9 2.184 2.186 0.002 36 7 no 0.119 0 0
1 34 GLN QB 21 no 90.0 90.3 0.302 0.334 0.033 11 4 no 0.313 0 0
1 34 GLN QE 11 no 100.0 99.6 1.389 1.395 0.006 15 8 no 0.141 0 0
1 34 GLN QG 13 no 80.0 100.0 0.977 0.977 0.000 14 5 no 0.056 0 0
1 36 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 36 LYS QD 26 no 60.0 99.2 0.312 0.315 0.003 10 4 no 0.158 0 0
1 36 LYS QE 27 no 33.3 100.0 0.264 0.264 0.000 10 8 no 0.038 0 0
1 36 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 37 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 37 ASN QD 56 no 40.0 98.2 0.296 0.302 0.005 6 4 no 0.193 0 0
1 38 TYR QB 30 no 10.0 22.3 0.000 0.001 0.001 9 1 no 0.142 0 0
1 39 ASP QB 10 no 20.0 93.7 0.231 0.247 0.016 15 2 no 0.194 0 0
1 40 ILE QG 17 no 100.0 99.8 1.890 1.893 0.004 11 0 no 0.279 0 0
1 41 GLY QA 16 no 100.0 88.0 0.382 0.435 0.052 11 0 no 0.200 0 0
1 44 LEU QB 14 no 86.7 99.9 0.181 0.181 0.000 13 3 no 0.040 0 0
1 44 LEU QD 4 no 100.0 99.5 4.356 4.378 0.022 25 8 no 0.194 0 0
1 45 ASP QB 19 no 20.0 98.1 0.015 0.015 0.000 11 1 no 0.046 0 0
1 47 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0
1 48 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 GLN QE 22 no 100.0 99.7 5.161 5.177 0.015 11 6 no 0.195 0 0
1 48 GLN QG 62 no 100.0 99.9 1.940 1.942 0.002 4 1 no 0.120 0 0
1 49 TYR QB 7 no 30.0 97.2 0.118 0.121 0.003 16 2 no 0.162 0 0
1 50 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 LYS QB 63 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.034 0 0
1 51 LYS QD 73 no 6.7 98.2 0.010 0.011 0.000 2 1 no 0.046 0 0
1 51 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 52 HIS QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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