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 |
|
|
434961 |
2jy8   |
15592 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jy8
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 21
_Stereo_assign_list.Total_e_low_states 0.078
_Stereo_assign_list.Total_e_high_states 43.320
_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 2 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 PRO QD 29 no 100.0 0.0 0.000 0.001 0.001 9 2 no 0.095 0 0
1 3 PRO QG 57 no 76.2 100.0 1.140 1.140 0.000 5 2 no 0.039 0 0
1 4 PRO QB 39 no 100.0 98.9 0.374 0.379 0.004 7 0 no 0.209 0 0
1 4 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 4 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 5 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLU QG 59 no 47.6 100.0 0.052 0.052 0.000 4 0 no 0.005 0 0
1 7 ASP QB 54 no 42.9 95.9 0.019 0.020 0.001 5 0 no 0.090 0 0
1 8 PRO QB 46 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 8 PRO QD 61 no 47.6 99.5 0.204 0.205 0.001 4 1 no 0.085 0 0
1 8 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 9 ARG QB 25 no 66.7 99.9 0.375 0.375 0.001 10 1 no 0.092 0 0
1 9 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 9 ARG QG 31 no 19.0 98.8 0.023 0.023 0.000 8 2 no 0.050 0 0
1 10 LEU QB 28 no 38.1 100.0 0.324 0.324 0.000 9 2 no 0.000 0 0
1 10 LEU QD 17 no 100.0 99.9 3.288 3.291 0.004 14 4 no 0.128 0 0
1 11 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 12 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 SER QB 56 no 52.4 100.0 0.187 0.187 0.000 5 2 no 0.000 0 0
1 14 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 14 LEU QD 16 no 100.0 100.0 3.535 3.536 0.001 14 4 no 0.125 0 0
1 15 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 GLN QB 48 no 66.7 99.0 0.107 0.108 0.001 6 1 no 0.120 0 0
1 16 GLN QE 27 no 23.8 97.5 0.023 0.023 0.001 10 8 no 0.066 0 0
1 16 GLN QG 10 no 100.0 0.0 0.000 0.000 0.000 16 5 no 0.000 0 0
1 17 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 MET QG 45 no 85.7 99.9 1.293 1.294 0.001 6 0 no 0.089 0 0
1 18 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 18 LEU QD 12 no 95.2 99.8 1.450 1.453 0.003 15 4 no 0.113 0 0
1 19 SER QB 47 no 52.4 99.7 0.160 0.160 0.000 6 1 no 0.087 0 0
1 20 MET QB 44 no 23.8 100.0 0.102 0.102 0.000 6 0 no 0.000 0 0
1 20 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 21 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 PHE QB 11 no 47.6 99.9 0.585 0.585 0.000 15 2 no 0.085 0 0
1 23 SER QB 23 no 0.0 0.0 0.000 0.004 0.004 11 0 no 0.205 0 0
1 24 ASP QB 14 no 14.3 88.8 0.003 0.004 0.000 14 2 no 0.053 0 0
1 25 GLU QB 38 no 23.8 99.7 0.215 0.216 0.001 7 0 no 0.075 0 0
1 25 GLU QG 52 no 76.2 99.9 0.616 0.616 0.000 5 0 no 0.058 0 0
1 26 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLY QA 43 no 9.5 88.5 0.005 0.006 0.001 6 0 no 0.109 0 0
1 28 TRP QB 3 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 29 LEU QB 6 no 66.7 99.8 0.847 0.848 0.001 17 4 no 0.096 0 0
1 29 LEU QD 1 no 100.0 100.0 7.304 7.306 0.002 47 9 no 0.128 0 0
1 31 ARG QB 30 no 14.3 100.0 0.035 0.035 0.000 9 4 no 0.000 0 0
1 31 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 31 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 32 LEU QB 26 no 61.9 98.9 0.289 0.292 0.003 10 2 no 0.206 0 0
1 32 LEU QD 9 no 81.0 100.0 3.188 3.189 0.001 16 4 no 0.058 0 0
1 33 LEU QB 49 no 71.4 100.0 1.773 1.773 0.000 6 5 no 0.066 0 0
1 33 LEU QD 2 no 95.2 99.9 4.180 4.183 0.002 38 6 no 0.145 0 0
1 34 GLN QB 15 no 47.6 95.7 0.050 0.052 0.002 14 4 no 0.196 0 0
1 34 GLN QE 18 no 100.0 99.9 3.443 3.447 0.003 13 10 no 0.107 0 0
1 34 GLN QG 8 no 81.0 100.0 0.769 0.769 0.000 17 5 no 0.047 0 0
1 36 LYS QB 37 no 42.9 99.7 0.419 0.420 0.001 7 0 no 0.121 0 0
1 36 LYS QD 34 no 90.5 99.8 0.538 0.540 0.001 8 4 no 0.103 0 0
1 36 LYS QE 63 no 95.2 87.4 0.000 0.000 0.000 4 3 no 0.049 0 0
1 36 LYS QG 60 no 90.5 99.3 0.946 0.952 0.006 4 1 no 0.160 0 0
1 37 ASN QB 5 no 33.3 100.0 0.057 0.057 0.000 17 4 no 0.000 0 0
1 37 ASN QD 33 no 23.8 99.6 0.230 0.231 0.001 8 4 no 0.127 0 0
1 38 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 39 ASP QB 4 no 100.0 0.0 0.000 0.004 0.004 17 0 no 0.138 0 0
1 40 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 GLY QA 36 no 100.0 0.0 0.000 0.017 0.017 7 0 no 0.206 0 0
1 44 LEU QB 24 no 9.5 100.0 0.011 0.011 0.000 11 3 no 0.000 0 0
1 44 LEU QD 7 no 90.5 99.9 2.285 2.288 0.002 17 5 no 0.144 0 0
1 45 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.052 0 0
1 47 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 48 GLN QB 55 no 85.7 100.0 1.817 1.818 0.001 5 1 no 0.076 0 0
1 48 GLN QE 32 no 85.7 99.6 0.869 0.872 0.003 8 4 no 0.125 0 0
1 48 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 49 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 50 SER QB 51 no 28.6 100.0 0.111 0.111 0.000 5 0 no 0.010 0 0
1 51 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 HIS QB 35 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
stop_
save_
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