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 |
|
|
555525 |
2m0o   |
18813 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m0o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.1
_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 5.192
_Stereo_assign_list.Total_e_high_states 160.178
_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 10 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 TRP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QB 63 no 100.0 99.8 1.286 1.288 0.002 5 1 no 0.180 0 0
1 27 LEU QB 56 no 100.0 100.0 0.002 0.002 0.000 6 3 no 0.180 0 0
1 27 LEU QD 7 no 100.0 100.0 1.238 1.238 0.000 19 8 no 0.000 0 0
1 28 TRP QB 27 no 100.0 99.7 1.622 1.628 0.005 11 0 no 0.075 0 0
1 29 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 GLU QG 46 no 45.0 98.7 0.003 0.003 0.000 7 0 no 0.013 0 0
1 30 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLN QB 13 no 100.0 0.0 0.000 0.000 0.000 14 3 no 0.000 0 0
1 31 GLN QE 26 no 100.0 0.0 0.000 0.001 0.001 12 9 no 0.044 0 0
1 31 GLN QG 15 no 100.0 100.0 0.126 0.126 0.000 14 8 no 0.000 0 0
1 32 ASP QB 18 no 100.0 100.0 1.506 1.506 0.000 13 2 no 0.000 0 0
1 33 VAL QG 2 no 100.0 100.0 6.778 6.778 0.000 28 10 no 0.000 0 0
1 34 LEU QB 9 no 100.0 99.9 1.126 1.127 0.002 16 7 no 0.064 0 0
1 34 LEU QD 3 no 100.0 100.0 8.540 8.540 0.000 27 11 no 0.000 0 0
1 36 ARG QB 24 no 100.0 84.5 0.021 0.024 0.004 12 4 no 0.150 0 0
1 36 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 36 ARG QG 84 no 25.0 100.0 0.007 0.007 0.000 3 1 no 0.000 0 0
1 37 TRP QB 42 no 100.0 0.0 0.000 0.022 0.022 8 2 no 0.199 0 0
1 39 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 GLY QA 59 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.102 0 0
1 41 LEU QB 28 no 100.0 99.9 0.073 0.073 0.000 11 4 no 0.036 0 0
1 41 LEU QD 48 no 90.0 100.0 0.023 0.023 0.000 7 2 no 0.000 0 0
1 42 LEU QB 12 no 100.0 99.7 0.039 0.040 0.000 15 8 no 0.212 0 0
1 42 LEU QD 4 no 100.0 100.0 7.621 7.621 0.000 27 13 no 0.000 0 0
1 43 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 43 TYR QD 36 no 100.0 99.9 20.921 20.943 0.022 10 7 no 0.199 0 0
1 44 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 44 LEU QD 29 no 100.0 100.0 1.690 1.690 0.000 11 5 no 0.000 0 0
1 45 GLY QA 14 yes 100.0 12.9 0.297 2.304 2.007 14 7 no 0.099 0 0
1 47 ILE QG 19 no 100.0 98.3 0.735 0.748 0.013 13 3 no 0.133 0 0
1 48 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 LYS QG 86 no 55.0 99.4 0.123 0.123 0.001 3 2 no 0.067 0 0
1 49 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 49 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 49 LYS QE 76 no 100.0 99.7 2.305 2.313 0.007 4 2 no 0.157 0 0
1 49 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 50 VAL QG 6 no 100.0 100.0 5.100 5.100 0.000 20 2 no 0.000 0 0
1 51 ASP QB 47 no 95.0 100.0 0.018 0.018 0.000 7 2 no 0.000 0 0
1 52 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 54 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 54 ARG QD 83 no 50.0 99.8 0.089 0.089 0.000 3 1 no 0.055 0 0
1 55 GLU QB 43 no 100.0 100.0 0.818 0.818 0.000 8 3 no 0.000 0 0
1 55 GLU QG 49 no 100.0 100.0 1.805 1.805 0.000 7 3 no 0.020 0 0
1 56 VAL QG 17 no 100.0 100.0 3.547 3.548 0.001 13 2 no 0.086 0 0
1 57 CYS QB 10 no 100.0 100.0 0.000 0.000 0.000 15 3 no 0.039 0 0
1 58 LEU QB 31 no 100.0 93.6 0.304 0.325 0.021 10 1 no 0.162 0 0
1 58 LEU QD 23 no 100.0 100.0 5.908 5.908 0.000 12 4 no 0.013 0 0
1 59 VAL QG 1 no 100.0 100.0 6.536 6.536 0.000 33 9 no 0.000 0 0
1 60 GLN QB 32 no 100.0 100.0 0.000 0.000 0.000 10 2 no 0.025 0 0
1 60 GLN QE 66 no 100.0 100.0 0.812 0.812 0.000 5 4 no 0.020 0 0
1 60 GLN QG 8 no 100.0 99.7 1.214 1.218 0.004 16 7 no 0.147 0 0
1 61 PHE QB 16 no 100.0 100.0 0.000 0.000 0.000 13 2 no 0.017 0 0
1 61 PHE QD 21 yes 100.0 61.8 4.758 7.698 2.940 13 8 no 0.167 0 0
1 61 PHE QE 25 yes 100.0 100.0 34.025 34.029 0.004 12 7 no 0.099 0 0
1 62 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 62 GLU QG 41 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.105 0 0
1 63 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 64 ASP QB 54 no 95.0 100.0 1.880 1.880 0.000 6 1 no 0.020 0 0
1 65 SER QB 55 no 100.0 99.3 4.595 4.629 0.035 6 3 no 0.159 0 0
1 66 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 66 GLN QE 50 no 100.0 73.0 0.000 0.000 0.000 7 7 no 0.066 0 0
1 66 GLN QG 20 no 95.0 100.0 3.293 3.294 0.001 13 7 no 0.061 0 0
1 67 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 67 PHE QD 44 no 100.0 99.6 4.459 4.477 0.018 8 4 no 0.151 0 0
1 68 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 68 LEU QD 34 no 95.0 100.0 0.522 0.522 0.000 10 4 no 0.000 0 0
1 69 VAL QG 5 no 100.0 100.0 11.080 11.080 0.000 25 7 no 0.000 0 0
1 70 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 70 LEU QD 37 no 100.0 100.0 1.426 1.426 0.000 9 1 no 0.000 0 0
1 71 TRP QB 38 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 72 LYS QB 85 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.025 0 0
1 72 LYS QE 78 no 80.0 100.0 0.130 0.130 0.000 4 4 no 0.025 0 0
1 72 LYS QG 82 no 100.0 100.0 0.002 0.002 0.000 3 1 no 0.105 0 0
1 73 ASP QB 11 no 100.0 60.8 0.004 0.006 0.002 15 4 no 0.089 0 0
1 74 ILE QG 45 no 100.0 99.5 1.730 1.739 0.009 7 0 no 0.118 0 0
1 75 SER QB 35 no 80.0 100.0 0.013 0.013 0.000 10 5 no 0.000 0 0
1 76 PRO QB 65 no 100.0 100.0 0.001 0.001 0.000 5 2 no 0.044 0 0
1 76 PRO QG 95 no 100.0 100.0 0.256 0.256 0.000 2 2 no 0.000 0 0
2 3 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 5 VAL QG 67 no 25.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
2 7 LYS QD 93 no 100.0 98.4 1.295 1.316 0.021 2 1 no 0.214 0 0
2 8 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 8 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 8 PRO QG 77 no 100.0 100.0 0.170 0.170 0.000 4 4 no 0.000 0 0
2 9 HIS QB 40 no 100.0 99.0 2.991 3.022 0.031 9 5 no 0.212 0 0
2 10 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 10 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 10 ARG QG 81 no 25.0 97.6 0.105 0.108 0.003 3 1 no 0.175 0 0
2 11 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 11 TYR QD 73 no 30.0 49.6 0.015 0.030 0.015 4 2 no 0.415 0 0
stop_
save_
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