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 |
|
|
376406 |
1fi6   |
4778 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fi6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_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 30
_Stereo_assign_list.Total_e_low_states 0.294
_Stereo_assign_list.Total_e_high_states 32.420
_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 ILE QG 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 6 GLU QB 41 no 100.0 88.1 0.147 0.166 0.020 4 0 no 0.243 0 0
1 7 GLN QB 11 no 100.0 98.3 1.610 1.637 0.027 12 0 no 0.224 0 0
1 8 ARG QB 29 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.146 0 0
1 9 GLN QB 54 no 70.0 92.5 0.218 0.235 0.018 2 0 no 0.396 0 0
1 10 TYR QB 13 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.083 0 0
1 12 VAL QG 14 no 100.0 99.2 0.000 0.000 0.000 10 3 no 0.033 0 0
1 13 ASN QB 53 no 100.0 90.6 0.154 0.170 0.016 2 0 no 0.255 0 0
1 15 PHE QB 4 no 36.7 42.4 0.006 0.013 0.008 16 3 no 0.244 0 0
1 18 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 19 GLN QB 12 no 96.7 97.9 0.664 0.678 0.014 10 0 no 0.218 0 0
1 21 ASP QB 51 no 0.0 0.0 0.000 0.013 0.013 2 0 no 0.294 0 0
1 22 LEU QB 50 no 23.3 65.9 0.003 0.005 0.002 2 0 no 0.145 0 0
1 23 ASN QB 23 no 100.0 98.0 0.127 0.130 0.003 8 0 no 0.136 0 0
1 25 PHE QB 17 no 56.7 100.0 0.279 0.279 0.000 9 0 no 0.034 0 0
1 28 GLY QA 45 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.024 0 0
1 32 LYS QB 40 no 100.0 84.3 0.079 0.094 0.015 4 0 no 0.344 0 0
1 33 GLU QB 31 no 100.0 98.7 0.993 1.006 0.013 5 0 no 0.185 0 0
1 34 PHE QB 22 no 100.0 83.7 0.148 0.177 0.029 8 0 no 0.193 0 0
1 35 PHE QB 8 no 100.0 98.7 0.305 0.308 0.004 14 6 no 0.097 0 0
1 37 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 39 no 100.0 100.0 0.301 0.301 0.000 4 0 no 0.000 0 0
1 43 LEU QB 44 no 76.7 99.7 0.253 0.254 0.001 3 0 no 0.119 0 0
1 44 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QB 21 no 100.0 98.6 0.249 0.253 0.003 8 0 no 0.127 0 0
1 45 LEU QD 5 no 33.3 99.0 0.077 0.078 0.001 16 4 no 0.081 0 0
1 49 TRP QB 20 no 100.0 100.0 1.274 1.274 0.000 8 0 no 0.000 0 0
1 51 LEU QB 30 no 100.0 99.7 1.841 1.846 0.005 5 0 no 0.126 0 0
1 51 LEU QD 9 no 66.7 99.8 0.509 0.510 0.001 13 0 no 0.144 0 0
1 52 SER QB 18 no 100.0 91.1 0.006 0.007 0.001 9 2 no 0.108 0 0
1 53 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.077 0 0
1 55 ASP QB 43 no 100.0 99.9 0.368 0.369 0.001 3 0 no 0.073 0 0
1 57 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QB 7 no 100.0 99.6 1.129 1.133 0.005 14 0 no 0.169 0 0
1 60 LEU QD 1 no 100.0 100.0 10.443 10.445 0.002 36 4 no 0.089 0 0
1 62 LEU QD 6 no 100.0 100.0 3.470 3.471 0.001 16 6 no 0.077 0 0
1 63 ASP QB 37 no 100.0 64.6 0.036 0.055 0.020 4 0 no 0.296 0 0
1 64 GLU QG 36 no 100.0 99.8 1.893 1.897 0.004 4 0 no 0.158 0 0
1 65 PHE QB 2 no 100.0 99.7 1.593 1.599 0.006 18 2 no 0.138 0 0
1 66 CYS QB 10 no 96.7 98.3 0.460 0.468 0.008 12 0 no 0.168 0 0
1 70 HIS QB 19 no 100.0 0.0 0.000 0.029 0.029 8 0 no 0.261 0 0
1 71 LEU QB 28 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0
1 71 LEU QD 16 no 10.0 98.9 0.087 0.088 0.001 9 0 no 0.105 0 0
1 72 VAL QG 3 no 96.7 59.8 0.000 0.001 0.000 17 2 no 0.063 0 0
1 73 VAL QG 15 no 100.0 100.0 0.002 0.002 0.000 9 0 no 0.106 0 0
1 75 ARG QB 27 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.166 0 0
1 78 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 TYR QB 26 no 100.0 99.9 0.538 0.538 0.001 6 0 no 0.120 0 0
1 80 ASP QB 34 no 100.0 93.8 0.003 0.003 0.000 4 0 no 0.243 0 0
1 81 LEU QB 33 no 23.3 99.7 0.127 0.128 0.000 4 0 no 0.084 0 0
1 83 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 85 LEU QD 25 no 93.3 99.7 2.389 2.396 0.007 7 1 no 0.170 0 0
1 89 LEU QD 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 90 MET QB 46 no 100.0 96.9 0.345 0.356 0.011 3 1 no 0.235 0 0
stop_
save_
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