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 |
|
|
409908 |
1zv6   |
6718 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1zv6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_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 21
_Stereo_assign_list.Total_e_low_states 0.800
_Stereo_assign_list.Total_e_high_states 121.990
_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 LEU QB 36 no 100.0 100.0 0.023 0.023 0.000 9 3 no 0.197 0 0
1 3 LEU QD 11 no 81.0 1.0 0.000 0.002 0.002 16 3 no 0.067 0 0
1 4 GLN QB 40 no 100.0 99.9 3.339 3.343 0.003 8 1 no 0.107 0 0
1 5 ILE QG 48 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.093 0 0
1 6 TYR QB 26 no 71.4 98.3 0.121 0.123 0.002 12 3 no 0.112 0 0
1 8 TYR QB 25 no 100.0 0.0 0.000 0.001 0.001 12 3 no 0.063 0 0
1 9 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 LEU QB 30 no 95.2 15.8 0.002 0.012 0.010 10 4 no 0.147 0 0
1 11 LEU QD 1 no 100.0 99.7 5.568 5.584 0.016 40 17 no 0.206 0 0
1 12 VAL QG 6 no 100.0 99.4 7.728 7.776 0.048 25 1 no 0.275 0 0
1 13 VAL QG 15 no 100.0 99.6 11.816 11.860 0.044 15 1 no 0.248 0 0
1 15 ASN QB 22 no 100.0 99.9 0.210 0.210 0.000 12 1 no 0.047 0 0
1 15 ASN QD 47 no 90.5 93.2 0.067 0.071 0.005 3 1 no 0.116 0 0
1 16 LYS QB 39 no 100.0 99.9 0.001 0.001 0.000 8 0 no 0.093 0 0
1 18 ARG QB 33 no 47.6 69.3 0.014 0.020 0.006 9 0 no 0.136 0 0
1 20 LYS QB 38 no 100.0 97.5 2.343 2.404 0.061 8 0 no 0.318 0 0
1 21 LEU QB 13 no 95.2 90.2 0.008 0.009 0.001 16 8 no 0.167 0 0
1 21 LEU QD 9 no 100.0 94.2 1.306 1.386 0.080 19 8 no 0.330 0 0
1 25 VAL QG 2 no 100.0 93.6 1.137 1.214 0.077 37 11 no 0.330 0 0
1 26 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ARG QD 49 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.055 0 0
1 29 ARG QB 44 no 90.5 78.9 0.001 0.002 0.000 5 0 no 0.064 0 0
1 30 LEU QD 12 no 100.0 99.8 6.937 6.953 0.016 16 4 no 0.187 0 0
1 31 GLU QB 29 no 100.0 99.9 1.951 1.952 0.001 10 0 no 0.060 0 0
1 33 HIS QB 18 no 100.0 99.0 0.037 0.037 0.000 13 4 no 0.236 0 0
1 34 LEU QB 16 no 100.0 100.0 0.000 0.000 0.000 15 5 no 0.011 0 0
1 34 LEU QD 3 no 100.0 99.5 23.327 23.456 0.129 33 12 no 0.358 0 0
1 37 GLU QB 32 no 100.0 99.8 2.068 2.073 0.004 9 0 no 0.072 0 0
1 38 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.002 0 0
1 42 VAL QG 5 no 100.0 99.8 14.581 14.603 0.023 28 6 no 0.161 0 0
1 43 PHE QB 14 no 100.0 99.8 0.726 0.728 0.002 15 0 no 0.075 0 0
1 45 MET QB 31 no 95.2 56.1 0.002 0.004 0.002 9 0 no 0.297 0 0
1 48 GLU QB 42 no 100.0 98.8 0.138 0.140 0.002 7 0 no 0.082 0 0
1 49 GLU QB 21 no 100.0 87.2 0.561 0.643 0.083 12 0 no 0.319 0 0
1 50 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 52 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 53 LEU QB 28 no 100.0 90.8 0.042 0.046 0.004 11 3 no 0.232 0 0
1 53 LEU QD 4 no 100.0 99.9 10.730 10.738 0.008 30 5 no 0.082 0 0
1 55 LEU QB 35 no 100.0 40.4 0.007 0.018 0.011 9 1 no 0.117 0 0
1 55 LEU QD 34 no 100.0 99.9 3.121 3.123 0.003 9 1 no 0.071 0 0
1 58 ARG QB 20 no 76.2 99.7 0.085 0.085 0.000 12 0 no 0.060 0 0
1 58 ARG QD 51 no 95.2 99.8 0.542 0.544 0.001 1 1 no 0.069 0 0
1 59 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.023 0 0
1 61 LEU QB 10 no 100.0 99.8 0.021 0.021 0.000 18 4 no 0.157 0 0
1 61 LEU QD 8 no 100.0 99.5 5.448 5.474 0.025 24 6 no 0.142 0 0
1 62 LYS QB 43 no 100.0 100.0 2.021 2.021 0.001 6 1 no 0.053 0 0
1 63 LYS QB 37 no 100.0 98.9 2.866 2.898 0.032 8 0 no 0.223 0 0
1 64 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 LEU QB 23 no 100.0 98.7 4.249 4.307 0.057 12 3 no 0.243 0 0
1 67 LEU QD 7 no 100.0 99.6 8.045 8.077 0.033 25 10 no 0.227 0 0
1 68 PHE QB 17 no 100.0 0.0 0.000 0.002 0.002 13 0 no 0.075 0 0
stop_
save_
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