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 |
|
|
642248 |
6prp   |
30636 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6prp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_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 0.385
_Stereo_assign_list.Total_e_high_states 304.211
_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 ASP QB 32 no 100.0 99.8 2.922 2.927 0.005 11 4 no 0.131 0 0
1 4 VAL QG 8 no 100.0 99.8 9.682 9.701 0.018 32 13 no 0.221 0 0
1 5 ILE QG 36 no 100.0 100.0 0.096 0.096 0.000 9 0 no 0.000 0 0
1 6 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ASP QB 52 no 100.0 100.0 0.720 0.720 0.000 6 0 no 0.000 0 0
1 9 TYR QB 12 no 100.0 99.4 0.215 0.216 0.001 22 10 no 0.092 0 0
1 9 TYR QD 13 no 100.0 100.0 37.801 37.816 0.014 18 6 no 0.177 0 0
1 9 TYR QE 63 no 100.0 100.0 3.394 3.394 0.000 5 3 no 0.000 0 0
1 10 LYS QB 48 no 100.0 94.8 0.355 0.374 0.019 7 4 no 0.310 0 0
1 11 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 20 no 100.0 97.8 0.940 0.961 0.021 13 4 no 0.310 0 0
1 25 GLN QB 28 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 25 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QB 27 no 100.0 100.0 0.883 0.883 0.000 12 7 no 0.049 0 0
1 27 LEU QD 9 no 100.0 99.3 7.060 7.108 0.049 30 14 no 0.265 0 0
1 28 TYR QD 90 no 100.0 100.0 1.693 1.693 0.000 2 0 no 0.000 0 0
1 28 TYR QE 99 no 100.0 100.0 0.794 0.794 0.000 1 0 no 0.000 0 0
1 31 LEU QB 19 no 100.0 100.0 1.596 1.597 0.000 13 4 no 0.072 0 0
1 31 LEU QD 3 no 100.0 100.0 16.593 16.598 0.005 44 19 no 0.139 0 0
1 32 ASP QB 47 no 100.0 100.0 0.037 0.037 0.000 7 1 no 0.000 0 0
1 33 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 34 PRO QD 14 no 100.0 99.7 1.563 1.568 0.005 18 8 no 0.128 0 0
1 34 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 PRO QB 51 no 100.0 100.0 0.330 0.330 0.000 6 0 no 0.000 0 0
1 36 PRO QD 18 no 100.0 99.7 2.491 2.498 0.007 13 2 no 0.159 0 0
1 39 VAL QG 34 no 100.0 0.0 0.000 0.016 0.016 10 0 no 0.175 0 0
1 40 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLY QA 46 no 100.0 100.0 0.631 0.631 0.000 7 0 no 0.000 0 0
1 42 GLY QA 60 no 90.0 99.0 0.062 0.063 0.001 5 0 no 0.097 0 0
1 43 LYS QB 45 no 100.0 98.9 0.236 0.238 0.003 7 0 no 0.133 0 0
1 43 LYS QD 75 no 25.0 99.9 0.135 0.135 0.000 4 0 no 0.035 0 0
1 43 LYS QG 29 no 100.0 100.0 1.124 1.124 0.000 11 1 no 0.000 0 0
1 44 VAL QG 4 no 100.0 100.0 15.025 15.031 0.007 42 12 no 0.163 0 0
1 45 ARG QB 74 no 75.0 100.0 0.610 0.610 0.000 4 0 no 0.000 0 0
1 45 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ARG QG 23 no 70.0 98.1 0.789 0.805 0.016 12 0 no 0.179 0 0
1 47 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 LEU QD 11 no 100.0 99.4 5.363 5.393 0.030 23 9 no 0.265 0 0
1 50 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PRO QB 71 no 100.0 97.7 0.197 0.202 0.005 4 0 no 0.200 0 0
1 52 PRO QD 70 no 100.0 99.8 0.684 0.686 0.002 4 0 no 0.148 0 0
1 53 VAL QG 5 no 100.0 100.0 27.826 27.830 0.004 42 15 no 0.133 0 0
1 54 GLU QB 59 no 100.0 99.8 0.135 0.135 0.000 5 0 no 0.071 0 0
1 54 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
1 55 VAL QG 2 no 100.0 100.0 28.490 28.497 0.007 47 21 no 0.175 0 0
1 57 VAL QG 17 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.126 0 0
1 58 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 58 PRO QD 21 no 100.0 99.3 0.134 0.135 0.001 13 6 no 0.088 0 0
1 58 PRO QG 40 no 100.0 100.0 1.565 1.565 0.000 8 0 no 0.000 0 0
1 59 PRO QB 58 no 65.0 100.0 0.379 0.379 0.000 5 0 no 0.051 0 0
1 59 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 60 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLN QB 39 no 100.0 100.0 0.350 0.350 0.000 8 0 no 0.000 0 0
1 62 GLN QG 44 no 100.0 99.3 2.105 2.120 0.015 7 0 no 0.238 0 0
1 64 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QB 25 no 100.0 100.0 3.775 3.775 0.000 12 2 no 0.000 0 0
1 65 ARG QD 16 no 100.0 99.9 0.636 0.637 0.001 15 1 no 0.072 0 0
1 66 LYS QB 81 no 100.0 100.0 0.963 0.963 0.000 4 2 no 0.000 0 0
1 66 LYS QG 42 no 100.0 99.9 0.510 0.510 0.000 8 3 no 0.077 0 0
1 67 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 LEU QD 6 no 100.0 99.9 12.311 12.323 0.012 34 12 no 0.143 0 0
1 69 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QD 1 no 100.0 99.8 27.077 27.124 0.047 54 25 no 0.274 0 0
1 70 LYS QB 53 no 100.0 100.0 0.633 0.633 0.000 6 1 no 0.000 0 0
1 70 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 70 LYS QG 30 no 100.0 100.0 0.331 0.331 0.000 11 2 no 0.000 0 0
1 71 GLY QA 49 no 100.0 92.5 0.415 0.449 0.034 7 5 no 0.349 0 0
1 72 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLY QA 33 no 100.0 99.3 1.738 1.749 0.011 11 5 no 0.243 0 0
1 74 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.075 0 0
1 74 PHE QD 80 no 100.0 100.0 3.276 3.277 0.000 4 2 no 0.078 0 0
1 74 PHE QE 55 no 100.0 100.0 16.737 16.741 0.004 6 4 no 0.136 0 0
1 75 PRO QB 62 no 80.0 98.5 0.327 0.332 0.005 5 2 no 0.211 0 0
1 76 GLY QA 22 no 100.0 99.9 0.377 0.377 0.000 13 7 no 0.061 0 0
1 77 PRO QB 61 no 100.0 100.0 0.455 0.455 0.000 5 1 no 0.000 0 0
1 77 PRO QD 31 no 100.0 100.0 0.667 0.667 0.000 11 4 no 0.000 0 0
1 77 PRO QG 77 no 100.0 100.0 1.720 1.720 0.000 4 1 no 0.000 0 0
1 79 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QB 26 no 100.0 99.7 1.012 1.016 0.003 12 4 no 0.142 0 0
1 80 ARG QG 37 no 70.0 90.5 0.050 0.056 0.005 9 1 no 0.211 0 0
1 81 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 82 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LEU QB 41 no 100.0 100.0 1.257 1.257 0.000 8 3 no 0.031 0 0
1 83 LEU QD 10 no 100.0 100.0 17.671 17.671 0.001 29 13 no 0.077 0 0
1 84 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 TYR QD 79 no 100.0 100.0 9.924 9.924 0.000 4 2 no 0.000 0 0
1 84 TYR QE 94 no 100.0 100.0 13.868 13.869 0.000 2 2 no 0.050 0 0
1 85 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 85 LEU QD 7 no 100.0 100.0 9.687 9.688 0.001 33 15 no 0.053 0 0
1 86 GLU QB 50 no 100.0 100.0 1.418 1.419 0.000 6 0 no 0.035 0 0
1 87 VAL QG 24 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.084 0 0
1 88 ARG QB 38 no 100.0 99.8 0.438 0.439 0.001 8 0 no 0.087 0 0
1 88 ARG QG 35 no 100.0 99.5 1.094 1.100 0.006 9 0 no 0.211 0 0
1 89 ILE QG 15 no 100.0 99.8 0.452 0.453 0.001 16 0 no 0.077 0 0
stop_
save_
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