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 |
|
|
642242 |
6ppt   |
30627 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ppt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_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 0.366
_Stereo_assign_list.Total_e_high_states 153.132
_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 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ILE QG 23 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.105 0 0
1 6 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 6 LEU QD 5 no 100.0 99.9 21.027 21.043 0.016 29 10 no 0.246 0 0
1 8 LEU QB 55 no 100.0 99.6 1.115 1.119 0.005 4 2 no 0.108 0 0
1 8 LEU QD 10 no 100.0 100.0 12.211 12.215 0.004 21 8 no 0.116 0 0
1 9 LEU QD 14 no 100.0 99.9 3.834 3.836 0.002 15 2 no 0.125 0 0
1 10 PRO QB 61 no 85.0 98.6 0.629 0.638 0.009 3 0 no 0.179 0 0
1 11 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QB 46 no 100.0 100.0 0.485 0.485 0.000 5 0 no 0.000 0 0
1 24 ARG QD 53 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.150 0 0
1 26 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 26 LEU QD 21 no 100.0 100.0 2.526 2.526 0.000 11 6 no 0.051 0 0
1 29 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 29 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 30 LEU QB 34 no 90.0 99.7 0.626 0.629 0.002 7 4 no 0.184 0 0
1 30 LEU QD 9 no 100.0 96.9 2.783 2.871 0.088 24 12 no 0.384 0 0
1 31 PRO QB 29 no 100.0 99.9 3.826 3.829 0.003 8 3 no 0.111 0 0
1 31 PRO QD 18 no 100.0 94.2 0.814 0.864 0.050 11 3 no 0.384 0 0
1 31 PRO QG 76 no 100.0 99.0 1.920 1.939 0.019 2 0 no 0.259 0 0
1 32 LEU QB 33 no 100.0 99.4 1.809 1.820 0.012 7 3 no 0.207 0 0
1 32 LEU QD 4 no 100.0 100.0 11.707 11.708 0.001 29 10 no 0.060 0 0
1 34 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 34 LEU QD 25 no 100.0 100.0 1.122 1.122 0.000 9 3 no 0.000 0 0
1 36 GLU QB 28 no 100.0 99.0 0.962 0.972 0.010 8 2 no 0.193 0 0
1 36 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PHE QB 45 no 100.0 100.0 0.440 0.440 0.000 5 0 no 0.001 0 0
1 38 PHE QD 60 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 39 HIS QB 74 no 100.0 100.0 0.087 0.087 0.000 2 0 no 0.000 0 0
1 40 GLY QA 44 no 100.0 100.0 0.150 0.150 0.000 5 0 no 0.000 0 0
1 42 GLU QB 59 no 100.0 100.0 0.175 0.175 0.000 3 0 no 0.000 0 0
1 42 GLU QG 58 no 100.0 100.0 0.850 0.850 0.000 3 0 no 0.036 0 0
1 43 ARG QB 41 no 100.0 99.5 2.870 2.885 0.015 6 2 no 0.231 0 0
1 43 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QG 83 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.079 0 0
1 44 VAL QG 13 no 100.0 100.0 3.420 3.421 0.001 16 6 no 0.071 0 0
1 45 VAL QG 11 no 40.0 91.9 0.072 0.078 0.006 17 4 no 0.177 0 0
1 46 GLU QG 86 no 55.0 99.3 0.510 0.513 0.003 1 0 no 0.141 0 0
1 47 VAL QG 81 no 15.0 100.0 0.268 0.268 0.000 2 1 no 0.000 0 0
1 50 ARG QB 27 no 100.0 100.0 0.337 0.337 0.000 8 0 no 0.000 0 0
1 51 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 ARG QG 17 no 90.0 100.0 0.352 0.352 0.000 12 4 no 0.037 0 0
1 52 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 53 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ILE QG 30 no 100.0 100.0 0.203 0.203 0.000 7 1 no 0.014 0 0
1 60 VAL QG 7 no 100.0 100.0 14.982 14.983 0.001 26 10 no 0.116 0 0
1 61 ARG QB 43 no 100.0 100.0 0.191 0.191 0.000 5 0 no 0.000 0 0
1 61 ARG QG 63 no 100.0 100.0 0.659 0.659 0.000 3 2 no 0.061 0 0
1 62 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.038 0 0
1 63 GLY QA 51 no 35.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 64 SER QB 16 no 100.0 97.2 1.561 1.606 0.045 12 4 no 0.294 0 0
1 65 VAL QG 26 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.099 0 0
1 66 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 3 no 100.0 100.0 7.879 7.880 0.002 29 10 no 0.135 0 0
1 69 PRO QB 42 no 60.0 100.0 0.069 0.069 0.000 5 0 no 0.000 0 0
1 69 PRO QD 32 no 75.0 100.0 0.039 0.039 0.000 7 3 no 0.000 0 0
1 69 PRO QG 57 no 95.0 84.4 0.000 0.000 0.000 3 0 no 0.025 0 0
1 71 MET QB 15 no 100.0 99.8 1.706 1.710 0.004 14 6 no 0.281 0 0
1 71 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLY QA 85 no 50.0 100.0 0.056 0.056 0.000 1 0 no 0.000 0 0
1 74 GLN QB 47 no 100.0 99.6 0.557 0.559 0.002 4 0 no 0.124 0 0
1 74 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLY QA 24 no 65.0 100.0 0.131 0.131 0.000 9 0 no 0.000 0 0
1 80 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 22 no 80.0 100.0 0.031 0.031 0.000 10 3 no 0.000 0 0
1 81 LEU QD 8 no 100.0 100.0 12.487 12.489 0.002 25 10 no 0.116 0 0
1 82 LEU QB 31 no 100.0 100.0 0.278 0.278 0.000 7 3 no 0.010 0 0
1 82 LEU QD 12 no 100.0 100.0 5.714 5.716 0.001 16 3 no 0.156 0 0
1 83 LEU QB 19 no 100.0 100.0 1.050 1.051 0.000 11 4 no 0.061 0 0
1 83 LEU QD 6 no 100.0 100.0 10.730 10.734 0.004 29 12 no 0.118 0 0
1 85 VAL QG 1 no 100.0 98.8 3.169 3.207 0.039 36 13 no 0.294 0 0
1 86 ARG QB 39 no 100.0 94.5 0.014 0.015 0.001 6 2 no 0.085 0 0
1 86 ARG QG 80 no 100.0 99.8 0.380 0.381 0.001 2 1 no 0.080 0 0
1 87 LEU QB 20 no 100.0 100.0 0.795 0.795 0.000 11 6 no 0.039 0 0
1 87 LEU QD 2 no 100.0 99.9 12.400 12.413 0.013 31 12 no 0.207 0 0
1 88 LEU QB 38 no 100.0 99.9 0.754 0.754 0.001 6 2 no 0.092 0 0
1 89 PRO QD 37 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.092 0 0
stop_
save_
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