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 |
|
|
537054 |
2lli   |
18049 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lli
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.048
_Stereo_assign_list.Total_e_high_states 44.632
_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 5 PRO QB 1 no 100.0 99.1 8.440 8.514 0.074 16 6 no 0.381 0 0
1 5 PRO QD 19 no 100.0 94.7 1.310 1.383 0.073 5 1 no 0.714 0 3
1 5 PRO QG 4 no 100.0 99.5 2.623 2.636 0.013 13 3 no 0.148 0 0
1 6 LYS QB 31 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.227 0 0
1 7 CYS QB 12 no 100.0 99.5 2.404 2.416 0.011 8 0 no 0.255 0 0
1 8 ASN QB 32 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.082 0 0
1 9 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.082 0 0
1 11 SER QB 29 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.198 0 0
1 12 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.095 0 0
1 13 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QG 28 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.167 0 0
1 15 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 16 LEU QB 7 no 100.0 99.6 3.387 3.399 0.012 11 6 no 0.217 0 0
1 16 LEU QD 3 no 100.0 0.0 0.000 0.006 0.006 14 8 no 0.165 0 0
1 17 LYS QB 9 no 100.0 99.8 4.238 4.248 0.010 10 3 no 0.115 0 0
1 17 LYS QD 2 no 100.0 99.8 3.586 3.595 0.009 15 6 no 0.182 0 0
1 17 LYS QG 8 no 100.0 96.9 4.040 4.168 0.128 10 3 no 0.402 0 0
1 18 LYS QB 38 no 100.0 100.0 1.433 1.433 0.000 3 0 no 0.053 0 0
1 19 ASP QB 5 no 100.0 99.4 2.344 2.358 0.014 12 2 no 0.359 0 0
1 20 CYS QB 13 no 90.0 95.6 0.401 0.419 0.018 7 0 no 0.203 0 0
1 23 ILE QG 14 no 0.0 0.0 0.000 0.046 0.046 6 0 no 0.444 0 0
1 24 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 27 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 33 ASP QB 26 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 34 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 TYR QB 50 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.108 0 0
1 39 CYS QB 16 no 95.0 97.2 1.794 1.845 0.051 6 5 no 0.424 0 0
1 40 PRO QB 59 no 100.0 98.1 1.132 1.155 0.022 1 1 no 0.424 0 0
1 40 PRO QD 35 no 0.0 0.0 0.000 0.029 0.029 4 4 no 0.258 0 0
1 41 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 43 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 VAL QG 11 no 0.0 0.0 0.000 0.017 0.017 8 0 no 0.295 0 0
1 53 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 VAL QG 23 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.101 0 0
1 67 CYS QB 6 no 100.0 88.2 3.026 3.430 0.404 11 2 yes 1.055 1 13
1 69 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 LEU QD 10 no 100.0 0.0 0.000 0.007 0.007 10 6 no 0.039 0 0
1 70 CYS QB 47 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.121 0 0
1 71 LYS QB 46 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.137 0 0
1 71 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 81 PRO QB 37 no 100.0 99.4 1.246 1.254 0.008 3 0 no 0.164 0 0
1 87 TYR QB 44 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.123 0 0
1 95 LYS QB 36 no 60.0 99.6 0.423 0.425 0.002 3 0 no 0.133 0 0
1 98 PRO QB 58 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.104 0 0
1 99 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 99 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 102 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 107 TYR QD 42 no 85.0 91.5 0.033 0.037 0.003 2 0 no 0.465 0 0
1 108 CYS QB 41 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.186 0 0
1 110 ASN QB 22 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.150 0 0
1 114 LYS QB 40 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.234 0 0
1 116 HIS QB 18 no 100.0 98.3 1.539 1.565 0.026 5 0 no 0.346 0 0
1 117 PHE QB 21 no 0.0 0.0 0.000 0.018 0.018 4 0 no 0.216 0 0
1 118 GLY QA 17 no 100.0 98.0 0.182 0.186 0.004 5 0 no 0.159 0 0
1 120 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.090 0 0
1 121 CYS QB 20 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.167 0 0
stop_
save_
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