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 |
|
|
430362 |
2jo0   |
15137 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jo0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_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 30
_Stereo_assign_list.Total_e_low_states 0.281
_Stereo_assign_list.Total_e_high_states 18.948
_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 8 ASP QB 18 no 36.7 91.8 0.098 0.107 0.009 4 0 no 0.244 0 0
1 9 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 10 ARG QG 17 no 86.7 96.5 0.222 0.230 0.008 4 0 no 0.246 0 0
1 11 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 11 GLN QG 50 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.102 0 0
1 13 PRO QD 16 no 96.7 99.5 0.703 0.706 0.004 4 0 no 0.136 0 0
1 14 LYS QB 49 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.209 0 0
1 16 PRO QB 54 no 83.3 99.9 0.701 0.701 0.001 1 0 no 0.071 0 0
1 17 PHE QB 10 no 100.0 98.5 0.472 0.479 0.007 6 0 no 0.174 0 0
1 18 ARG QB 15 no 96.7 90.8 0.085 0.093 0.009 4 0 no 0.190 0 0
1 18 ARG QD 48 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.326 0 0
1 21 VAL QG 5 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.116 0 0
1 22 ASP QB 9 no 0.0 0.0 0.000 0.044 0.044 6 0 no 0.321 0 0
1 23 ARG QB 14 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.189 0 0
1 23 ARG QD 47 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.134 0 0
1 24 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 29 ARG QB 24 no 100.0 99.8 0.622 0.623 0.001 3 0 no 0.063 0 0
1 29 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QB 44 no 0.0 0.0 0.000 0.010 0.010 2 0 no 0.246 0 0
1 37 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 39 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 MET QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 MET QG 39 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.097 0 0
1 45 LEU QD 38 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.177 0 0
1 46 LEU QB 23 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.200 0 0
1 46 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 47 VAL QG 4 no 100.0 99.9 6.337 6.345 0.008 12 1 no 0.149 0 0
1 48 GLN QB 22 no 100.0 100.0 0.467 0.467 0.000 3 0 no 0.029 0 0
1 48 GLN QG 13 no 96.7 98.9 0.451 0.456 0.005 5 1 no 0.123 0 0
1 49 ASN QB 7 no 100.0 98.4 0.556 0.565 0.009 6 0 no 0.138 0 0
1 51 ASN QB 11 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.178 0 0
1 51 ASN QD 20 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.178 0 0
1 52 PRO QB 53 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.027 0 0
1 54 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 55 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 58 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 58 LEU QD 1 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.113 0 0
1 59 LYS QG 35 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.245 0 0
1 61 LEU QB 12 no 90.0 64.3 0.016 0.024 0.009 5 0 no 0.143 0 0
1 63 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 67 LEU QB 6 no 100.0 92.1 0.524 0.569 0.045 10 2 no 0.232 0 0
1 67 LEU QD 2 no 100.0 99.5 5.558 5.584 0.025 13 2 no 0.189 0 0
1 68 GLU QB 21 no 100.0 99.8 1.637 1.639 0.003 3 0 no 0.075 0 0
1 68 GLU QG 33 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.234 0 0
1 69 GLU QB 32 no 100.0 96.7 0.217 0.225 0.007 2 0 no 0.157 0 0
1 69 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 70 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 71 MET QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 71 MET QG 28 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.144 0 0
1 75 GLN QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.097 0 0
1 81 GLY QA 26 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.119 0 0
1 86 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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