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 |
|
|
653740 |
6thi   |
34453 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6thi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 71.778
_Stereo_assign_list.Total_e_high_states 240.119
_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 VAL QG 3 no 100.0 99.8 13.320 13.346 0.026 13 2 no 0.213 0 0
1 2 ARG QB 29 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.100 0 0
1 2 ARG QD 52 no 75.0 99.0 0.164 0.165 0.002 2 0 no 0.102 0 0
1 2 ARG QG 51 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 3 ASP QB 6 no 100.0 98.4 2.229 2.266 0.036 9 0 no 0.176 0 0
1 4 GLY QA 11 no 100.0 97.6 3.788 3.879 0.091 7 0 no 0.355 0 0
1 5 TYR QB 10 no 100.0 96.4 0.619 0.643 0.023 8 0 no 0.169 0 0
1 6 ILE QG 22 no 100.0 99.7 3.354 3.364 0.010 5 0 no 0.114 0 0
1 8 ASP QB 21 no 100.0 100.0 0.805 0.805 0.000 5 0 no 0.000 0 0
1 10 LYS QB 50 no 100.0 100.0 1.475 1.475 0.000 2 0 no 0.036 0 0
1 10 LYS QG 49 no 45.0 100.0 0.004 0.004 0.000 2 0 no 0.002 0 0
1 11 ASN QB 55 no 100.0 100.0 0.543 0.543 0.000 2 1 no 0.000 0 0
1 11 ASN QD 41 no 100.0 100.0 1.726 1.726 0.000 3 2 no 0.037 0 0
1 12 CYS QB 39 no 100.0 100.0 1.742 1.742 0.000 3 0 no 0.051 0 0
1 14 TYR QB 14 no 100.0 99.8 4.484 4.491 0.007 6 0 no 0.140 0 0
1 15 PHE QB 48 no 100.0 100.0 0.426 0.426 0.000 2 0 no 0.000 0 0
1 16 CYS QB 28 no 100.0 100.0 0.116 0.116 0.000 4 0 no 0.000 0 0
1 18 ARG QB 27 no 55.0 81.8 0.047 0.057 0.010 4 0 no 0.358 0 0
1 19 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 ASN QD 66 no 40.0 100.0 0.030 0.030 0.000 1 1 no 0.000 0 0
1 21 TYR QB 38 no 100.0 100.0 0.543 0.543 0.000 3 0 no 0.000 0 0
1 22 CYS QB 20 no 100.0 100.0 0.557 0.557 0.000 5 0 no 0.000 0 0
1 23 ASP QB 5 no 100.0 99.4 4.289 4.316 0.027 10 0 no 0.165 0 0
1 25 GLU QB 19 no 100.0 96.9 1.905 1.967 0.062 5 0 no 0.269 0 0
1 26 CYS QB 9 no 100.0 100.0 2.737 2.737 0.000 8 0 no 0.000 0 0
1 28 LYS QB 63 no 95.0 96.9 0.404 0.417 0.013 1 0 no 0.507 0 1
1 28 LYS QG 62 no 95.0 96.6 0.218 0.226 0.008 1 0 no 0.383 0 0
1 29 LYS QB 40 no 100.0 100.0 2.557 2.557 0.001 3 2 no 0.079 0 0
1 29 LYS QD 65 no 35.0 99.7 0.291 0.292 0.001 1 1 no 0.099 0 0
1 30 GLY QA 61 no 100.0 99.2 0.250 0.252 0.002 1 0 no 0.165 0 0
1 32 GLU QB 37 no 100.0 99.6 0.787 0.790 0.003 3 0 no 0.065 0 0
1 34 GLY QA 18 no 70.0 12.5 0.002 0.012 0.011 5 0 no 0.172 0 0
1 36 CYS QB 36 no 100.0 99.4 1.924 1.936 0.012 3 0 no 0.219 0 0
1 37 GLN QB 23 no 100.0 97.2 2.257 2.322 0.064 5 1 no 0.332 0 0
1 37 GLN QE 56 no 100.0 100.0 0.020 0.020 0.000 2 2 no 0.258 0 0
1 37 GLN QG 30 no 100.0 93.4 1.787 1.915 0.127 4 1 no 0.453 0 0
1 41 GLN QB 13 no 85.0 87.5 0.143 0.164 0.020 6 0 no 0.378 0 0
1 41 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 TYR QB 17 no 70.0 93.9 0.380 0.404 0.024 5 0 no 0.215 0 0
1 43 GLY QA 26 no 100.0 82.7 0.210 0.253 0.044 4 0 no 0.363 0 0
1 44 ASN QB 16 no 100.0 33.6 24.643 73.337 48.693 5 0 yes 6.725 40 40
1 44 ASN QD 47 no 100.0 96.3 1.364 1.417 0.053 2 0 no 0.465 0 0
1 46 CYS QB 12 no 100.0 99.9 0.701 0.701 0.001 6 0 no 0.037 0 0
1 47 TRP QB 8 no 100.0 98.8 2.993 3.031 0.038 8 0 no 0.319 0 0
1 48 CYS QB 4 no 100.0 98.7 2.052 2.079 0.027 11 4 no 0.307 0 0
1 49 TYR QB 15 no 100.0 99.7 2.470 2.477 0.007 5 0 no 0.136 0 0
1 50 LYS QB 54 no 100.0 99.3 3.671 3.695 0.024 2 1 no 0.213 0 0
1 50 LYS QG 46 no 100.0 66.6 0.108 0.162 0.054 2 0 no 0.279 0 0
1 51 LEU QB 35 no 100.0 100.0 0.671 0.671 0.000 3 0 no 0.032 0 0
1 51 LEU QD 1 no 100.0 66.5 43.845 65.932 22.087 26 8 yes 4.115 40 40
1 52 PRO QB 32 no 100.0 98.5 0.824 0.837 0.012 4 2 no 0.133 0 0
1 52 PRO QD 31 no 100.0 96.4 1.077 1.117 0.040 4 2 no 0.188 0 0
1 52 PRO QG 64 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 53 ASP QB 25 no 100.0 99.9 0.304 0.304 0.000 4 0 no 0.028 0 0
1 54 LYS QG 59 no 70.0 100.0 0.290 0.290 0.000 1 0 no 0.008 0 0
1 55 VAL QG 2 no 100.0 99.8 17.479 17.507 0.028 14 8 no 0.188 0 0
1 56 PRO QB 34 no 100.0 98.9 2.365 2.390 0.025 3 0 no 0.201 0 0
1 56 PRO QD 53 no 100.0 100.0 1.391 1.391 0.000 2 1 no 0.036 0 0
1 57 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QB 44 no 100.0 99.9 1.789 1.791 0.001 2 0 no 0.119 0 0
1 58 LYS QD 58 no 100.0 100.0 0.196 0.196 0.000 1 0 no 0.000 0 0
1 58 LYS QE 24 no 95.0 88.5 0.054 0.061 0.007 4 0 no 0.299 0 0
1 58 LYS QG 43 no 100.0 100.0 0.169 0.169 0.000 2 0 no 0.000 0 0
1 59 VAL QG 7 no 100.0 98.7 2.819 2.857 0.037 9 1 no 0.263 0 0
1 60 SER QB 33 no 95.0 96.3 0.235 0.244 0.009 3 0 no 0.239 0 0
1 63 CYS QB 42 no 80.0 87.6 0.054 0.062 0.008 2 0 no 0.235 0 0
1 64 ASN QB 57 no 100.0 99.9 0.638 0.639 0.001 1 0 no 0.073 0 0
stop_
save_
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