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 |
|
|
635244 |
6ffu   |
34229 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ffu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_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 0.155
_Stereo_assign_list.Total_e_high_states 204.567
_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 GLU QB 64 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.133 0 0
1 3 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 4 TYR QB 35 no 100.0 100.0 3.869 3.871 0.002 10 3 no 0.110 0 0
1 6 GLU QB 39 no 100.0 100.0 1.370 1.371 0.000 9 3 no 0.040 0 0
1 7 ILE QG 5 no 100.0 99.9 4.108 4.113 0.005 18 3 no 0.088 0 0
1 9 LEU QB 33 no 100.0 100.0 4.571 4.572 0.000 11 4 no 0.036 0 0
1 9 LEU QD 31 no 100.0 0.0 0.000 0.003 0.003 12 8 no 0.088 0 0
1 10 PRO QB 38 no 100.0 100.0 0.712 0.712 0.000 9 2 no 0.043 0 0
1 10 PRO QG 83 no 100.0 100.0 0.833 0.833 0.000 2 0 no 0.040 0 0
1 11 PHE QB 8 no 100.0 100.0 4.542 4.543 0.000 16 0 no 0.047 0 0
1 13 TYR QB 50 no 100.0 100.0 1.404 1.404 0.000 6 1 no 0.003 0 0
1 14 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 18 GLU QG 61 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 19 TYR QB 42 no 100.0 100.0 0.560 0.560 0.000 7 2 no 0.000 0 0
1 20 TYR QB 49 no 100.0 100.0 2.394 2.395 0.001 6 1 no 0.076 0 0
1 21 TRP QB 9 no 100.0 100.0 2.911 2.911 0.000 16 3 no 0.000 0 0
1 22 LYS QB 17 no 100.0 99.9 7.026 7.031 0.005 14 3 no 0.108 0 0
1 22 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.040 0 0
1 22 LYS QG 18 no 100.0 100.0 1.570 1.570 0.000 14 4 no 0.028 0 0
1 24 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QB 29 no 100.0 100.0 2.155 2.156 0.000 12 4 no 0.039 0 0
1 25 GLN QE 21 no 100.0 99.6 3.743 3.758 0.015 13 2 no 0.165 0 0
1 25 GLN QG 30 no 100.0 99.9 2.457 2.460 0.003 12 5 no 0.088 0 0
1 26 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 27 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASP QB 80 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.175 0 0
1 31 ASN QB 58 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.122 0 0
1 31 ASN QD 79 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 32 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 TRP QB 57 no 100.0 100.0 1.138 1.139 0.000 4 0 no 0.026 0 0
1 34 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 VAL QG 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
1 38 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 38 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 39 SER QB 32 no 100.0 100.0 1.877 1.877 0.000 11 4 no 0.041 0 0
1 40 TRP QB 75 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.125 0 0
1 41 ASN QB 22 no 100.0 99.4 1.488 1.497 0.009 13 7 no 0.109 0 0
1 41 ASN QD 40 no 100.0 98.1 0.427 0.435 0.008 9 4 no 0.097 0 0
1 42 LEU QB 28 no 100.0 100.0 3.899 3.900 0.000 12 4 no 0.051 0 0
1 42 LEU QD 1 no 100.0 100.0 31.917 31.924 0.007 33 8 no 0.105 0 0
1 43 ASP QB 7 no 100.0 100.0 3.368 3.369 0.001 17 9 no 0.052 0 0
1 44 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 44 LEU QD 19 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.062 0 0
1 45 LEU QB 12 no 100.0 100.0 3.289 3.289 0.001 15 4 no 0.050 0 0
1 45 LEU QD 4 no 100.0 100.0 14.436 14.436 0.000 19 7 no 0.032 0 0
1 46 GLU QB 3 no 100.0 99.5 3.447 3.463 0.016 23 5 no 0.248 0 0
1 47 ILE QG 16 no 100.0 100.0 0.323 0.323 0.000 14 2 no 0.026 0 0
1 49 GLY QA 74 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.066 0 0
1 51 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 52 TYR QB 15 no 100.0 99.9 4.734 4.737 0.003 15 6 no 0.089 0 0
1 55 VAL QG 25 no 100.0 100.0 5.231 5.232 0.001 12 2 no 0.062 0 0
1 56 TRP QB 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 57 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.038 0 0
1 59 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 59 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 59 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 60 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 61 GLN QB 43 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.091 0 0
1 61 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 62 ILE QG 24 no 100.0 99.9 1.810 1.811 0.001 12 2 no 0.054 0 0
1 63 PRO QB 72 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.104 0 0
1 67 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 69 TYR QB 34 no 100.0 99.5 1.902 1.912 0.009 10 1 no 0.152 0 0
1 70 TRP QB 23 no 100.0 100.0 3.487 3.487 0.000 12 0 no 0.016 0 0
1 71 TYR QB 37 no 100.0 99.5 1.329 1.336 0.007 9 0 no 0.170 0 0
1 72 ILE QG 11 no 100.0 100.0 2.541 2.541 0.000 15 1 no 0.020 0 0
1 73 HIS QB 36 no 100.0 99.7 1.519 1.523 0.004 10 4 no 0.114 0 0
1 74 TYR QB 14 no 100.0 100.0 4.173 4.173 0.000 15 6 no 0.028 0 0
1 75 LYS QB 10 no 100.0 99.9 5.119 5.122 0.004 16 7 no 0.085 0 0
1 75 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 LYS QE 51 no 0.0 0.0 0.000 0.002 0.002 6 6 no 0.085 0 0
1 75 LYS QG 26 no 100.0 100.0 1.346 1.346 0.001 12 4 no 0.052 0 0
1 77 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 VAL QG 6 no 100.0 100.0 14.792 14.800 0.007 17 3 no 0.104 0 0
1 80 TRP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLY QA 13 no 100.0 99.8 4.405 4.412 0.007 15 6 no 0.159 0 0
1 82 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 83 VAL QG 2 no 100.0 100.0 38.185 38.186 0.001 25 7 no 0.058 0 0
1 85 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LYS QB 20 no 100.0 100.0 2.450 2.451 0.001 13 1 no 0.088 0 0
1 86 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 86 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 86 LYS QG 41 no 100.0 100.0 1.552 1.552 0.000 8 2 no 0.065 0 0
stop_
save_
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