NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
381391 |
1iyy   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1iyy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 24
_Stereo_assign_list.Total_e_low_states 0.189
_Stereo_assign_list.Total_e_high_states 10.162
_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 2 CYS QB 29 no 54.2 97.5 0.219 0.225 0.006 6 0 no 0.109 0 0
1 3 ASP QB 20 no 100.0 100.0 0.045 0.045 0.000 9 1 no 0.008 0 0
1 4 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 6 CYS QB 49 no 70.8 84.7 0.383 0.452 0.069 4 0 no 0.367 0 0
1 7 GLY QA 48 no 79.2 97.6 0.059 0.061 0.001 4 0 no 0.089 0 0
1 9 ASN QB 72 no 20.8 100.0 0.018 0.018 0.000 2 0 no 0.000 0 0
1 10 CYS QB 47 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.244 0 0
1 11 TYR QB 13 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 12 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 13 SER QB 75 no 58.3 100.0 0.294 0.294 0.000 2 1 no 0.008 0 0
1 15 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 VAL QG 3 no 100.0 100.0 0.534 0.534 0.000 23 3 no 0.000 0 0
1 20 GLN QB 74 no 20.8 95.8 0.053 0.056 0.002 2 1 no 0.106 0 0
1 20 GLN QG 41 no 100.0 99.5 0.977 0.981 0.004 5 2 no 0.160 0 0
1 23 GLY QA 37 no 100.0 99.3 0.003 0.003 0.000 5 0 no 0.082 0 0
1 24 TYR QB 36 no 91.7 100.0 0.079 0.079 0.000 5 0 no 0.000 0 0
1 25 GLN QB 35 no 75.0 99.5 0.276 0.278 0.002 5 0 no 0.098 0 0
1 26 LEU QD 12 no 25.0 100.0 0.028 0.028 0.000 13 1 no 0.000 0 0
1 27 HIS QB 46 no 50.0 44.6 0.002 0.005 0.003 4 0 no 0.217 0 0
1 28 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.040 0 0
1 30 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 GLU QB 18 no 50.0 98.1 0.281 0.286 0.005 10 2 no 0.285 0 0
1 33 VAL QG 6 no 66.7 100.0 0.356 0.356 0.000 20 3 no 0.000 0 0
1 34 GLY QA 40 no 100.0 2.9 0.000 0.002 0.002 5 1 no 0.086 0 0
1 36 ASN QB 39 no 12.5 67.1 0.014 0.021 0.007 5 1 no 0.184 0 0
1 37 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 TYR QB 19 no 50.0 100.0 0.113 0.113 0.000 9 1 no 0.000 0 0
1 39 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 HIS QB 34 no 8.3 97.3 0.007 0.008 0.000 5 0 no 0.069 0 0
1 41 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 41 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 41 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 41 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 42 TYR QB 16 no 16.7 70.5 0.001 0.001 0.000 11 3 no 0.068 0 0
1 43 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QB 28 no 4.2 100.0 0.003 0.003 0.000 6 0 no 0.000 0 0
1 45 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QB 27 no 100.0 100.0 0.006 0.006 0.000 6 0 no 0.150 0 0
1 47 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PHE QB 45 no 8.3 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 49 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PHE QB 66 no 12.5 99.9 0.004 0.004 0.000 2 0 no 0.008 0 0
1 51 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 VAL QG 7 no 20.8 100.0 0.046 0.046 0.000 19 2 no 0.000 0 0
1 54 SER QB 22 no 100.0 96.4 0.677 0.702 0.025 8 0 no 0.224 0 0
1 55 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 55 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 56 TYR QB 17 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.068 0 0
1 58 GLU QB 44 no 12.5 100.0 0.071 0.071 0.000 4 0 no 0.000 0 0
1 58 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 TRP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 PRO QB 26 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 60 PRO QD 21 no 100.0 100.0 0.127 0.127 0.000 9 3 no 0.000 0 0
1 60 PRO QG 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 61 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 62 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LEU QD 10 no 50.0 100.0 0.297 0.297 0.000 14 2 no 0.000 0 0
1 64 SER QB 56 no 100.0 99.9 2.252 2.255 0.003 3 0 no 0.168 0 0
1 65 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 51 no 100.0 0.0 0.000 0.002 0.002 4 1 no 0.156 0 0
1 67 VAL QG 8 no 58.3 100.0 0.075 0.075 0.000 16 0 no 0.000 0 0
1 69 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 ASP QB 25 no 12.5 99.7 0.012 0.012 0.000 7 0 no 0.024 0 0
1 77 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 VAL QG 4 no 75.0 100.0 0.085 0.085 0.000 22 0 no 0.000 0 0
1 79 VAL QG 1 no 95.8 100.0 0.377 0.377 0.000 32 4 no 0.000 0 0
1 80 PHE QB 14 yes 100.0 100.0 0.245 0.245 0.000 11 1 no 0.000 0 0
1 81 ASN QB 55 no 41.7 100.0 0.052 0.052 0.000 3 0 no 0.000 0 0
1 82 GLU QB 38 no 62.5 99.8 0.441 0.441 0.001 5 1 no 0.090 0 0
1 82 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 83 ASN QB 24 no 33.3 97.4 0.016 0.016 0.000 7 0 no 0.062 0 0
1 84 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 85 GLN QB 15 no 83.3 99.9 0.242 0.242 0.000 11 2 no 0.061 0 0
1 86 LEU QD 9 no 29.2 100.0 0.037 0.037 0.000 14 0 no 0.000 0 0
1 88 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 89 VAL QG 2 no 79.2 100.0 0.028 0.028 0.000 25 7 no 0.000 0 0
1 90 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 HIS QB 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 94 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 98 ASN QB 33 no 100.0 93.4 0.547 0.586 0.039 5 0 no 0.398 0 0
1 99 ASN QB 77 no 95.8 100.0 0.452 0.452 0.000 1 0 no 0.069 0 0
1 100 PHE QB 11 no 29.2 94.9 0.133 0.141 0.007 13 1 no 0.179 0 0
1 101 VAL QG 5 no 4.2 100.0 0.002 0.002 0.000 20 1 no 0.000 0 0
1 102 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 102 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 CYS QB 50 no 100.0 100.0 0.002 0.002 0.000 4 1 no 0.103 0 0
stop_
save_
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