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 |
|
|
563124 |
2lu4   |
18508 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lu4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_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 0.027
_Stereo_assign_list.Total_e_high_states 309.878
_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 5 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QB 80 no 80.0 97.8 0.237 0.242 0.005 4 0 no 0.324 0 0
1 18 ARG QB 64 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.070 0 0
1 19 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 19 PRO QD 22 no 100.0 99.7 0.654 0.655 0.002 13 5 no 0.148 0 0
1 21 VAL QG 57 no 100.0 100.0 3.535 3.535 0.000 6 1 no 0.003 0 0
1 22 ILE QG 97 no 35.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 23 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 23 ARG QG 39 no 100.0 100.0 2.224 2.225 0.001 8 2 no 0.078 0 0
1 24 TRP QB 13 no 100.0 100.0 1.547 1.547 0.000 19 6 no 0.011 0 0
1 25 SER QB 85 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.082 0 0
1 26 GLU QB 45 no 100.0 100.0 1.052 1.052 0.000 7 0 no 0.015 0 0
1 26 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 27 GLY QA 78 no 100.0 100.0 1.426 1.426 0.000 4 0 no 0.000 0 0
1 28 GLY QA 21 no 100.0 100.0 1.685 1.685 0.000 13 4 no 0.027 0 0
1 29 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 2 no 100.0 100.0 40.851 40.851 0.000 56 21 no 0.016 0 0
1 33 ILE QG 14 no 100.0 100.0 2.908 2.908 0.000 18 1 no 0.018 0 0
1 34 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 35 GLY QA 17 no 100.0 100.0 0.638 0.638 0.000 16 0 no 0.032 0 0
1 36 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 37 PHE QB 61 no 100.0 100.0 1.220 1.220 0.000 6 3 no 0.000 0 0
1 38 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 39 ASN QB 19 no 100.0 99.9 1.109 1.110 0.001 15 4 no 0.096 0 0
1 39 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.096 0 0
1 40 TRP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LYS QD 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 43 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 45 PRO QB 52 no 100.0 100.0 1.073 1.073 0.000 6 0 no 0.003 0 0
1 45 PRO QD 76 no 100.0 100.0 1.897 1.897 0.000 4 0 no 0.005 0 0
1 45 PRO QG 51 no 100.0 99.4 0.843 0.848 0.005 6 0 no 0.086 0 0
1 46 LEU QB 20 no 100.0 100.0 5.597 5.597 0.000 15 5 no 0.012 0 0
1 46 LEU QD 4 no 100.0 100.0 22.456 22.456 0.000 37 12 no 0.005 0 0
1 47 ILE QG 67 no 100.0 100.0 0.985 0.985 0.000 5 0 no 0.000 0 0
1 48 LYS QB 30 no 100.0 100.0 0.568 0.568 0.000 10 0 no 0.011 0 0
1 48 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.038 0 0
1 48 LYS QG 28 no 100.0 100.0 0.657 0.657 0.000 11 2 no 0.038 0 0
1 51 ASN QD 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 52 ASP QB 29 no 100.0 100.0 0.476 0.476 0.000 10 0 no 0.005 0 0
1 53 PHE QB 18 no 100.0 100.0 1.346 1.346 0.000 16 9 no 0.000 0 0
1 56 ILE QG 32 no 100.0 100.0 0.820 0.820 0.000 10 1 no 0.000 0 0
1 57 LEU QB 26 no 100.0 100.0 0.000 0.000 0.000 12 6 no 0.001 0 0
1 57 LEU QD 7 no 100.0 100.0 9.712 9.712 0.000 33 7 no 0.010 0 0
1 59 LEU QB 23 no 100.0 100.0 1.097 1.097 0.000 13 7 no 0.000 0 0
1 59 LEU QD 1 no 100.0 100.0 29.396 29.397 0.000 57 21 no 0.029 0 0
1 60 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 60 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 60 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
1 62 GLY QA 44 no 100.0 100.0 1.078 1.078 0.000 7 0 no 0.000 0 0
1 63 GLU QG 31 no 100.0 100.0 0.547 0.547 0.000 10 1 no 0.012 0 0
1 64 HIS QB 50 no 100.0 100.0 1.033 1.033 0.000 6 0 no 0.007 0 0
1 65 GLN QB 12 no 100.0 100.0 1.848 1.848 0.000 19 5 no 0.032 0 0
1 65 GLN QE 16 no 100.0 100.0 1.908 1.908 0.000 17 9 no 0.011 0 0
1 65 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 67 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 68 PHE QB 35 no 100.0 100.0 0.242 0.242 0.000 10 5 no 0.000 0 0
1 70 VAL QG 3 no 100.0 100.0 39.254 39.254 0.000 39 13 no 0.010 0 0
1 71 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 72 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 73 GLN QB 25 no 100.0 100.0 1.424 1.424 0.000 12 4 no 0.007 0 0
1 73 GLN QE 102 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 73 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 74 TRP QB 66 no 100.0 100.0 0.302 0.302 0.000 5 0 no 0.014 0 0
1 75 VAL QG 5 no 100.0 100.0 25.191 25.191 0.000 35 9 no 0.021 0 0
1 76 HIS QB 46 no 100.0 100.0 0.336 0.336 0.000 7 1 no 0.000 0 0
1 77 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 PRO QB 87 no 100.0 100.0 0.622 0.622 0.000 3 0 no 0.000 0 0
1 78 PRO QD 43 no 100.0 100.0 1.040 1.040 0.000 7 0 no 0.007 0 0
1 78 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 79 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 80 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 PRO QB 42 no 100.0 100.0 4.785 4.785 0.000 8 5 no 0.018 0 0
1 81 PRO QG 81 no 100.0 100.0 0.461 0.461 0.000 4 1 no 0.004 0 0
1 82 VAL QG 15 no 100.0 100.0 10.351 10.351 0.000 18 2 no 0.010 0 0
1 83 VAL QG 10 no 100.0 100.0 6.185 6.185 0.001 24 8 no 0.051 0 0
1 85 SER QB 47 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.055 0 0
1 86 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.026 0 0
1 86 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
1 87 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 87 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.027 0 0
1 88 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 90 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
1 91 ASN QD 58 no 100.0 100.0 4.175 4.175 0.001 6 2 no 0.051 0 0
1 92 ASN QB 27 no 100.0 100.0 2.183 2.183 0.000 11 0 no 0.023 0 0
1 92 ASN QD 9 no 100.0 100.0 2.015 2.016 0.000 24 3 no 0.038 0 0
1 93 LEU QB 11 no 100.0 100.0 5.128 5.129 0.001 22 7 no 0.049 0 0
1 93 LEU QD 8 no 100.0 100.0 36.986 36.988 0.002 30 12 no 0.072 0 0
1 94 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 HIS QB 24 no 100.0 100.0 0.555 0.556 0.000 12 2 no 0.030 0 0
1 96 VAL QG 6 no 100.0 100.0 25.067 25.067 0.000 33 6 no 0.043 0 0
1 97 LYS QB 65 no 100.0 100.0 0.633 0.633 0.000 5 0 no 0.010 0 0
1 99 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 PHE QB 36 no 100.0 99.9 0.325 0.325 0.000 8 0 no 0.057 0 0
1 104 PHE QB 86 no 40.0 100.0 0.167 0.167 0.000 3 0 no 0.000 0 0
stop_
save_
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