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 |
|
|
425831 |
2grg   |
7085 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2grg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.251
_Stereo_assign_list.Total_e_high_states 110.410
_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 24 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ILE QG 64 no 100.0 99.9 0.317 0.318 0.000 13 5 no 0.036 0 0
1 28 PRO QB 68 no 75.0 96.0 0.022 0.023 0.001 11 0 no 0.099 0 0
1 28 PRO QD 15 no 100.0 99.9 3.414 3.416 0.002 25 9 no 0.066 0 0
1 29 ILE QG 38 no 100.0 99.9 3.071 3.073 0.003 18 2 no 0.085 0 0
1 31 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 31 GLU QG 91 no 100.0 99.8 0.458 0.458 0.001 4 2 no 0.066 0 0
1 32 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.008 0 0
1 33 LEU QB 11 no 100.0 100.0 2.971 2.973 0.001 27 9 no 0.104 0 0
1 33 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 17 11 no 0.049 0 0
1 34 PRO QB 81 no 100.0 100.0 1.513 1.514 0.000 8 3 no 0.049 0 0
1 34 PRO QD 17 no 100.0 99.5 1.470 1.477 0.007 24 9 no 0.109 0 0
1 35 ARG QB 35 no 10.0 100.0 0.000 0.000 0.000 19 4 no 0.000 0 0
1 37 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 27 12 no 0.027 0 0
1 38 GLY QA 69 no 100.0 99.9 0.196 0.196 0.000 11 1 no 0.040 0 0
1 39 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 40 LEU QB 6 no 100.0 99.9 1.883 1.886 0.002 29 6 no 0.087 0 0
1 40 LEU QD 1 no 100.0 99.9 25.783 25.803 0.020 46 8 no 0.162 0 0
1 43 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 44 GLU QB 58 no 100.0 100.0 0.373 0.373 0.000 14 4 no 0.006 0 0
1 44 GLU QG 46 no 100.0 99.4 0.075 0.076 0.000 17 7 no 0.068 0 0
1 45 ASN QB 60 no 100.0 100.0 1.342 1.342 0.000 14 5 no 0.028 0 0
1 45 ASN QD 65 no 100.0 100.0 0.439 0.439 0.000 13 8 no 0.006 0 0
1 46 TYR QB 67 no 100.0 99.9 0.734 0.735 0.000 12 0 no 0.040 0 0
1 47 ASN QB 76 no 15.0 100.0 0.039 0.039 0.000 10 4 no 0.000 0 0
1 47 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 17 10 no 0.044 0 0
1 48 LEU QB 55 no 100.0 100.0 0.447 0.447 0.000 15 4 no 0.042 0 0
1 48 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 28 10 no 0.030 0 0
1 49 LEU QB 13 no 100.0 100.0 1.250 1.250 0.000 26 8 no 0.021 0 0
1 49 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 50 ASP QB 27 no 95.0 99.3 0.094 0.095 0.001 20 4 no 0.075 0 0
1 52 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 53 GLY QA 71 no 100.0 100.0 0.758 0.758 0.000 11 2 no 0.000 0 0
1 54 VAL QG 8 no 100.0 99.8 0.437 0.438 0.001 29 9 no 0.047 0 0
1 56 LYS QB 41 no 100.0 99.8 0.689 0.690 0.001 18 4 no 0.073 0 0
1 56 LYS QG 43 no 100.0 100.0 2.296 2.296 0.000 17 2 no 0.012 0 0
1 57 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 58 ILE QG 24 no 100.0 99.9 1.928 1.930 0.002 21 3 no 0.067 0 0
1 60 LYS QD 70 no 100.0 99.3 0.234 0.236 0.002 11 2 no 0.079 0 0
1 60 LYS QG 42 no 100.0 100.0 1.162 1.162 0.000 18 8 no 0.024 0 0
1 63 ILE QG 23 no 100.0 100.0 1.055 1.055 0.000 21 3 no 0.030 0 0
1 65 GLU QB 54 no 100.0 99.9 1.440 1.440 0.001 15 0 no 0.069 0 0
1 66 ILE QG 66 no 100.0 100.0 0.614 0.614 0.000 12 0 no 0.000 0 0
1 67 ILE QG 30 no 100.0 100.0 0.613 0.614 0.000 19 1 no 0.037 0 0
1 68 ARG QB 50 no 100.0 99.1 0.909 0.917 0.008 16 2 no 0.135 0 0
1 68 ARG QG 56 no 100.0 100.0 0.970 0.970 0.000 14 0 no 0.014 0 0
1 69 LYS QG 53 no 15.0 100.0 0.001 0.001 0.000 15 0 no 0.000 0 0
1 70 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 71 ASN QB 16 no 100.0 99.8 0.230 0.231 0.000 24 3 no 0.048 0 0
1 71 ASN QD 62 no 100.0 100.0 1.192 1.192 0.000 13 2 no 0.013 0 0
1 74 LEU QB 39 no 100.0 99.6 1.395 1.400 0.005 18 4 no 0.118 0 0
1 74 LEU QD 2 no 100.0 80.0 2.334 2.917 0.583 37 12 yes 0.903 0 18
1 75 GLY QA 93 no 90.0 100.0 0.439 0.439 0.000 2 0 no 0.028 0 0
1 77 LEU QB 45 no 100.0 99.9 3.048 3.052 0.004 17 6 no 0.129 0 0
1 77 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 78 GLY QA 57 no 100.0 100.0 2.347 2.347 0.000 14 2 no 0.002 0 0
1 81 VAL QG 21 no 100.0 0.0 0.000 0.002 0.002 21 0 no 0.068 0 0
1 82 TYR QB 5 no 100.0 100.0 4.409 4.409 0.000 30 6 no 0.000 0 0
1 83 GLU QB 34 no 100.0 99.7 1.268 1.271 0.003 19 4 no 0.092 0 0
1 83 GLU QG 44 no 100.0 99.9 0.138 0.138 0.000 17 5 no 0.020 0 0
1 84 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 86 GLN QB 36 no 100.0 99.2 0.119 0.120 0.001 19 5 no 0.060 0 0
1 86 GLN QE 82 no 100.0 0.0 0.000 0.002 0.002 7 6 no 0.067 0 0
1 87 TYR QB 7 no 100.0 99.7 1.406 1.411 0.005 29 9 no 0.124 0 0
1 88 ILE QG 10 no 100.0 99.8 0.283 0.284 0.001 27 5 no 0.049 0 0
1 89 GLY QA 19 no 100.0 100.0 2.246 2.247 0.001 23 4 no 0.060 0 0
1 90 HIS QB 26 no 100.0 100.0 0.423 0.423 0.000 20 3 no 0.001 0 0
1 92 PHE QB 22 no 100.0 100.0 1.788 1.788 0.000 21 1 no 0.000 0 0
1 93 LYS QB 32 no 100.0 91.0 5.817 6.394 0.577 19 3 no 0.039 0 0
1 93 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 93 LYS QG 31 no 100.0 99.9 5.049 5.051 0.003 19 3 no 0.095 0 0
1 94 LYS QB 59 no 15.0 100.0 0.001 0.001 0.000 14 5 no 0.000 0 0
1 94 LYS QG 52 no 100.0 100.0 0.192 0.192 0.000 16 4 no 0.015 0 0
1 96 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 97 HIS QB 20 no 100.0 100.0 1.420 1.420 0.000 22 7 no 0.055 0 0
1 98 PHE QB 37 no 100.0 99.9 5.003 5.007 0.004 18 2 no 0.108 0 0
1 99 ILE QG 3 no 100.0 100.0 1.373 1.373 0.000 32 7 no 0.023 0 0
1 100 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 25 2 no 0.000 0 0
1 101 TYR QB 18 no 100.0 100.0 0.676 0.676 0.000 23 0 no 0.000 0 0
1 102 PHE QB 4 no 100.0 100.0 4.048 4.048 0.000 31 6 no 0.040 0 0
1 104 PRO QB 61 no 100.0 100.0 0.628 0.628 0.000 14 6 no 0.027 0 0
1 104 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 104 PRO QG 33 no 100.0 100.0 0.536 0.536 0.000 19 4 no 0.031 0 0
1 105 LYS QB 63 no 100.0 100.0 1.321 1.321 0.000 13 3 no 0.034 0 0
1 105 LYS QG 25 no 100.0 99.9 1.029 1.030 0.001 21 4 no 0.133 0 0
1 107 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 109 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.027 0 0
1 113 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.038 0 0
1 114 PRO QD 73 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.092 0 0
1 116 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 118 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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