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 |
|
|
375985 |
1fa4   |
4738 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fa4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_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 0.533
_Stereo_assign_list.Total_e_high_states 27.174
_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 TYR QB 8 no 100.0 99.2 0.350 0.352 0.003 18 7 no 0.141 0 0
1 5 VAL QG 4 no 75.0 93.8 0.346 0.369 0.023 28 4 no 0.226 0 0
1 7 LEU QB 49 no 100.0 98.7 1.607 1.629 0.021 4 0 no 0.171 0 0
1 9 SER QB 35 no 100.0 99.7 0.134 0.135 0.000 8 2 no 0.071 0 0
1 14 LEU QB 38 no 100.0 99.8 0.385 0.385 0.001 8 4 no 0.108 0 0
1 14 LEU QD 13 no 60.0 50.4 0.017 0.035 0.017 16 4 no 0.205 0 0
1 15 VAL QG 16 no 100.0 99.9 1.145 1.147 0.002 13 3 no 0.133 0 0
1 16 PHE QB 26 no 100.0 100.0 0.285 0.285 0.000 10 2 no 0.006 0 0
1 17 GLU QB 50 no 100.0 100.0 0.469 0.469 0.000 3 1 no 0.000 0 0
1 18 PRO QB 30 no 100.0 100.0 1.140 1.140 0.000 9 0 no 0.027 0 0
1 21 LEU QD 5 no 100.0 0.0 0.000 0.037 0.037 28 7 no 0.375 0 0
1 25 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 27 ASP QB 10 no 100.0 98.1 0.301 0.307 0.006 17 0 no 0.167 0 0
1 29 VAL QG 6 no 100.0 98.7 1.542 1.563 0.021 25 8 no 0.292 0 0
1 33 ASN QB 21 no 100.0 98.7 3.587 3.633 0.046 11 2 no 0.331 0 0
1 33 ASN QD 37 no 100.0 96.4 1.088 1.129 0.041 8 4 no 0.197 0 0
1 34 ASN QB 28 no 100.0 91.9 0.132 0.143 0.012 10 4 no 0.160 0 0
1 34 ASN QD 27 no 100.0 74.5 0.001 0.001 0.000 10 4 no 0.073 0 0
1 36 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 37 PRO QB 33 no 100.0 92.9 0.227 0.244 0.017 9 2 no 0.188 0 0
1 38 PRO QB 42 no 100.0 99.3 0.659 0.663 0.004 6 1 no 0.167 0 0
1 39 HIS QB 25 no 100.0 99.0 0.814 0.822 0.008 10 1 no 0.262 0 0
1 41 VAL QG 2 no 60.0 98.4 0.135 0.138 0.002 36 5 no 0.163 0 0
1 42 VAL QG 18 no 95.0 100.0 1.297 1.298 0.000 12 2 no 0.069 0 0
1 43 PHE QB 19 no 100.0 99.8 2.639 2.643 0.005 11 0 no 0.148 0 0
1 44 ASP QB 29 no 100.0 100.0 1.420 1.420 0.000 9 0 no 0.004 0 0
1 48 ASN QB 39 no 95.0 77.8 0.054 0.069 0.015 7 0 no 0.183 0 0
1 49 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 SER QB 44 no 100.0 99.8 0.424 0.425 0.001 6 2 no 0.121 0 0
1 55 LEU QD 7 no 95.0 99.5 1.775 1.784 0.009 20 6 no 0.256 0 0
1 59 LEU QB 11 no 95.0 63.5 0.010 0.016 0.006 17 5 no 0.209 0 0
1 59 LEU QD 3 no 95.0 91.1 0.265 0.291 0.026 34 7 no 0.257 0 0
1 61 HIS QB 32 no 100.0 99.9 0.116 0.116 0.000 9 2 no 0.056 0 0
1 64 LEU QB 43 no 100.0 99.5 0.315 0.317 0.002 6 2 no 0.184 0 0
1 64 LEU QD 36 no 25.0 2.7 0.000 0.017 0.017 8 3 no 0.215 0 0
1 65 LEU QD 14 no 35.0 41.6 0.011 0.026 0.015 15 3 no 0.262 0 0
1 67 SER QB 41 no 5.0 2.9 0.000 0.005 0.005 6 0 no 0.261 0 0
1 68 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 70 GLN QE 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 PHE QB 17 no 100.0 100.0 0.255 0.255 0.000 12 0 no 0.038 0 0
1 77 PRO QB 23 no 100.0 95.4 0.084 0.088 0.004 10 0 no 0.114 0 0
1 81 PRO QB 45 no 40.0 97.3 0.038 0.039 0.001 5 0 no 0.109 0 0
1 85 TYR QB 9 no 100.0 99.6 0.376 0.378 0.002 17 0 no 0.136 0 0
1 87 PHE QB 15 no 100.0 99.9 0.420 0.420 0.000 13 1 no 0.049 0 0
1 88 TYR QB 20 no 100.0 94.8 0.332 0.350 0.018 11 2 no 0.169 0 0
1 90 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 92 HIS QB 24 no 100.0 99.0 0.307 0.310 0.003 10 1 no 0.216 0 0
1 97 MET QB 48 no 100.0 100.0 0.268 0.268 0.000 5 1 no 0.000 0 0
1 98 VAL QG 12 no 95.0 42.1 0.001 0.003 0.002 16 2 no 0.147 0 0
1 99 GLY QA 22 no 100.0 61.5 0.011 0.018 0.007 10 0 no 0.137 0 0
1 100 LYS QB 40 no 100.0 100.0 0.690 0.690 0.000 6 0 no 0.032 0 0
1 103 VAL QG 1 no 100.0 89.7 1.166 1.300 0.134 36 0 no 0.381 0 0
stop_
save_
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