NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653702 |
6lf5   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6lf5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 16
_Stereo_assign_list.Total_e_low_states 0.638
_Stereo_assign_list.Total_e_high_states 28.688
_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 1 CYS QB 28 no 81.3 99.6 1.110 1.115 0.004 4 3 no 0.168 0 0
1 2 PRO QB 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 2 PRO QD 10 no 100.0 99.8 1.153 1.155 0.003 8 3 no 0.115 0 0
1 2 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 VAL QG 25 no 100.0 99.7 0.066 0.066 0.000 4 0 no 0.040 0 0
1 5 CYS QB 11 no 100.0 78.0 0.189 0.243 0.053 8 6 no 0.263 0 0
1 6 PRO QB 34 no 100.0 99.2 0.625 0.630 0.005 3 1 no 0.087 0 0
1 6 PRO QD 4 no 100.0 99.3 0.682 0.687 0.005 14 7 no 0.135 0 0
1 6 PRO QG 16 no 100.0 99.6 0.626 0.628 0.002 6 2 no 0.187 0 0
1 9 TYR QB 31 no 6.3 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 GLN QB 21 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.005 0 0
1 10 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 PRO QB 27 no 100.0 96.6 0.255 0.265 0.009 4 1 no 0.167 0 0
1 11 PRO QD 6 no 100.0 59.3 0.215 0.362 0.147 12 2 no 0.436 0 0
1 11 PRO QG 41 no 6.3 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 12 VAL QG 1 no 100.0 96.7 3.980 4.115 0.135 21 5 no 0.395 0 0
1 13 PHE QB 18 no 100.0 96.0 0.577 0.601 0.024 5 0 no 0.170 0 0
1 14 ASP QB 43 no 100.0 99.7 1.407 1.411 0.004 2 1 no 0.250 0 0
1 15 GLU QB 33 no 100.0 99.2 0.490 0.494 0.004 3 1 no 0.250 0 0
1 15 GLU QG 15 no 56.3 94.3 0.061 0.065 0.004 6 0 no 0.120 0 0
1 16 PHE QB 20 no 100.0 99.4 2.146 2.160 0.013 5 1 no 0.132 0 0
1 17 GLY QA 24 yes 100.0 98.5 0.137 0.139 0.002 4 0 no 0.088 0 0
1 18 ARG QB 23 no 100.0 99.9 0.231 0.231 0.000 4 0 no 0.037 0 0
1 18 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 18 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 19 MET QB 30 no 100.0 100.0 0.495 0.495 0.000 3 0 no 0.000 0 0
1 20 TYR QB 2 no 100.0 99.7 4.206 4.219 0.012 17 5 no 0.180 0 0
1 21 SER QB 12 no 12.5 97.9 0.077 0.079 0.002 7 1 no 0.069 0 0
1 22 ASN QB 9 no 93.8 100.0 0.209 0.209 0.000 8 2 no 0.000 0 0
1 22 ASN QD 3 no 25.0 14.6 0.014 0.095 0.081 16 9 no 0.288 0 0
1 23 SER QB 19 no 100.0 94.6 0.770 0.814 0.044 5 1 no 0.306 0 0
1 24 CYS QB 13 no 31.3 5.2 0.003 0.059 0.056 7 3 no 0.268 0 0
1 25 GLU QB 7 no 100.0 100.0 1.285 1.285 0.000 12 3 no 0.018 0 0
1 25 GLU QG 8 no 100.0 99.8 2.204 2.208 0.004 8 2 no 0.104 0 0
1 26 MET QB 26 no 87.5 81.4 0.073 0.090 0.017 4 1 no 0.348 0 0
1 26 MET QG 5 no 93.8 99.8 0.881 0.883 0.002 13 3 no 0.063 0 0
1 27 GLN QB 22 no 100.0 100.0 1.643 1.643 0.000 4 0 no 0.015 0 0
1 28 ARG QB 17 no 100.0 100.0 0.045 0.045 0.000 5 0 no 0.273 0 0
1 30 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QD 38 no 93.8 99.9 0.357 0.358 0.000 2 0 no 0.053 0 0
1 30 ARG QG 37 no 100.0 100.0 0.697 0.697 0.000 2 0 no 0.048 0 0
1 31 CYS QB 14 no 100.0 100.0 0.030 0.030 0.000 6 0 no 0.339 0 0
1 32 LEU QB 36 no 81.3 86.5 0.012 0.014 0.002 2 0 no 0.111 0 0
1 32 LEU QD 35 no 93.8 99.7 0.587 0.588 0.002 2 0 no 0.120 0 0
1 33 ARG QB 29 no 87.5 99.8 0.505 0.506 0.001 3 0 no 0.077 0 0
1 33 ARG QG 44 no 6.3 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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