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 |
|
|
557649 |
2lyq   |
17896 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lyq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_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 1.384
_Stereo_assign_list.Total_e_high_states 89.019
_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 ILE QG 30 no 60.0 96.5 0.374 0.388 0.014 8 0 no 0.276 0 0
1 5 ASN QB 45 no 40.0 92.2 0.125 0.136 0.011 5 5 no 0.252 0 0
1 6 LEU QD 1 no 100.0 99.7 13.279 13.325 0.045 32 9 no 0.301 0 0
1 7 LYS QB 67 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.036 0 0
1 7 LYS QD 28 no 95.0 99.5 2.908 2.922 0.014 9 8 no 0.252 0 0
1 7 LYS QE 19 no 85.0 95.1 0.455 0.478 0.023 11 8 no 0.224 0 0
1 7 LYS QG 22 no 80.0 98.2 1.021 1.039 0.018 10 8 no 0.234 0 0
1 8 LEU QB 38 no 100.0 99.8 2.414 2.417 0.004 7 4 no 0.145 0 0
1 8 LEU QD 7 no 100.0 99.8 9.892 9.913 0.021 15 10 no 0.192 0 0
1 9 ILE QG 31 no 100.0 98.1 0.247 0.251 0.005 8 2 no 0.163 0 0
1 10 ARG QB 18 no 95.0 98.9 0.862 0.871 0.009 11 6 no 0.252 0 0
1 10 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 10 ARG QG 37 no 90.0 99.2 0.744 0.750 0.006 7 3 no 0.188 0 0
1 11 GLU QB 52 no 100.0 96.8 0.254 0.262 0.008 4 2 no 0.260 0 0
1 11 GLU QG 33 no 100.0 99.4 1.564 1.573 0.009 8 4 no 0.244 0 0
1 12 LYS QB 23 no 100.0 97.5 0.277 0.285 0.007 9 2 no 0.215 0 0
1 12 LYS QD 63 no 30.0 71.8 0.018 0.026 0.007 2 1 no 0.176 0 0
1 12 LYS QE 21 no 80.0 96.3 1.735 1.801 0.066 10 7 no 0.260 0 0
1 12 LYS QG 36 no 90.0 99.5 1.110 1.116 0.006 7 3 no 0.244 0 0
1 13 LYS QB 17 no 100.0 99.6 2.089 2.097 0.008 11 6 no 0.171 0 0
1 13 LYS QD 6 no 100.0 99.2 0.396 0.399 0.003 16 8 no 0.107 0 0
1 13 LYS QE 4 no 90.0 87.4 0.335 0.383 0.048 17 8 no 0.302 0 0
1 13 LYS QG 13 no 85.0 82.3 0.064 0.078 0.014 13 5 no 0.230 0 0
1 14 LYS QB 51 no 100.0 99.8 0.797 0.799 0.002 4 2 no 0.135 0 0
1 14 LYS QD 40 no 15.0 88.5 0.147 0.166 0.019 6 2 no 0.233 0 0
1 14 LYS QG 62 no 95.0 100.0 1.174 1.174 0.000 2 1 no 0.000 0 0
1 15 ILE QG 9 no 70.0 87.1 0.210 0.241 0.031 14 9 no 0.327 0 0
1 17 GLN QB 65 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.186 0 0
1 19 GLU QB 32 no 60.0 53.9 0.066 0.123 0.057 8 3 no 0.342 0 0
1 19 GLU QG 35 no 95.0 99.8 4.790 4.798 0.008 7 3 no 0.164 0 0
1 20 LEU QD 15 no 100.0 91.6 0.916 1.000 0.084 12 3 no 0.435 0 0
1 23 LEU QD 29 no 90.0 99.5 1.821 1.831 0.010 8 0 no 0.203 0 0
1 24 LEU QD 2 no 100.0 98.6 6.507 6.597 0.090 31 13 no 0.313 0 0
1 26 VAL QG 14 no 100.0 99.1 4.376 4.415 0.038 12 2 no 0.317 0 0
1 28 ARG QB 25 no 100.0 99.6 6.600 6.624 0.023 9 3 no 0.243 0 0
1 28 ARG QD 43 no 80.0 95.3 0.311 0.326 0.015 5 0 no 0.445 0 0
1 28 ARG QG 8 no 100.0 94.4 0.925 0.979 0.054 14 3 no 0.313 0 0
1 29 GLN QB 60 no 50.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 29 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 GLN QG 11 no 100.0 97.4 1.549 1.591 0.042 13 3 no 0.307 0 0
1 31 ILE QG 24 no 55.0 92.5 0.355 0.383 0.029 9 3 no 0.240 0 0
1 32 ASN QB 68 no 95.0 97.9 0.004 0.004 0.000 1 0 no 0.259 0 0
1 32 ASN QD 59 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.391 0 0
1 34 ILE QG 27 no 100.0 97.5 4.110 4.217 0.107 9 5 no 0.493 0 0
1 35 GLU QB 48 no 100.0 99.9 0.364 0.365 0.000 4 0 no 0.078 0 0
1 35 GLU QG 26 no 100.0 98.7 1.483 1.503 0.020 9 4 no 0.248 0 0
1 36 LYS QG 47 no 100.0 92.3 0.336 0.365 0.028 4 0 no 0.313 0 0
1 38 LYS QB 44 no 90.0 83.6 0.002 0.003 0.000 5 3 no 0.230 0 0
1 38 LYS QD 20 no 100.0 98.4 1.617 1.643 0.026 10 4 no 0.312 0 0
1 38 LYS QE 50 no 90.0 98.4 0.646 0.656 0.010 4 1 no 0.304 0 0
1 38 LYS QG 54 no 45.0 100.0 0.029 0.029 0.000 4 3 no 0.000 0 0
1 40 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 41 PRO QB 34 no 65.0 95.5 0.130 0.136 0.006 7 2 no 0.248 0 0
1 41 PRO QD 41 no 30.0 84.3 0.026 0.030 0.005 6 4 no 0.212 0 0
1 41 PRO QG 39 no 65.0 97.2 0.728 0.748 0.021 6 2 no 0.295 0 0
1 43 LEU QD 16 no 55.0 68.8 0.086 0.125 0.039 12 5 no 0.291 0 0
1 44 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QD 12 no 70.0 95.2 1.729 1.816 0.087 13 5 no 0.431 0 0
1 49 ILE QG 49 no 100.0 98.0 0.924 0.943 0.019 4 1 no 0.356 0 0
1 53 LEU QD 10 no 100.0 0.0 0.000 0.005 0.005 14 10 no 0.188 0 0
1 54 ASN QB 5 no 100.0 78.2 0.411 0.525 0.114 16 8 no 0.342 0 0
1 54 ASN QD 56 no 100.0 99.9 1.605 1.607 0.002 3 2 no 0.161 0 0
1 57 LEU QD 3 no 90.0 99.3 1.651 1.664 0.012 19 6 no 0.296 0 0
1 59 ASP QB 42 no 90.0 100.0 0.296 0.296 0.000 5 0 no 0.028 0 0
1 60 ILE QG 53 no 65.0 99.0 0.608 0.614 0.006 4 3 no 0.204 0 0
1 62 GLN QE 55 no 35.0 99.5 0.141 0.142 0.001 3 0 no 0.098 0 0
1 62 GLN QG 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0
1 64 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
stop_
save_
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