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 |
|
|
549860 |
2lv2   |
18551 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lv2
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.111
_Stereo_assign_list.Total_e_high_states 88.297
_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 15 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 VAL QG 32 no 100.0 100.0 0.341 0.341 0.000 7 0 no 0.000 0 0
1 20 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLU QB 45 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.312 0 0
1 30 LEU QD 10 no 100.0 99.9 7.197 7.206 0.009 14 0 no 0.227 0 0
1 31 CYS QB 6 no 100.0 99.8 3.761 3.770 0.009 17 6 no 0.202 0 0
1 32 PRO QB 49 no 45.0 99.6 0.231 0.232 0.001 4 3 no 0.079 0 0
1 32 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.048 0 0
1 32 PRO QG 58 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 33 VAL QG 3 no 100.0 100.0 10.246 10.247 0.001 29 15 no 0.146 0 0
1 34 CYS QB 50 no 100.0 100.0 0.495 0.495 0.000 3 2 no 0.000 0 0
1 35 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 GLU QB 22 no 90.0 99.8 0.369 0.370 0.001 9 3 no 0.127 0 0
1 36 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.042 0 0
1 41 LYS QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QB 15 no 100.0 100.0 0.172 0.172 0.000 11 2 no 0.000 0 0
1 44 GLN QE 57 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.206 0 0
1 44 GLN QG 35 no 5.0 70.0 0.001 0.001 0.000 6 2 no 0.081 0 0
1 45 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QG 25 no 55.0 93.7 0.054 0.057 0.004 8 0 no 0.257 0 0
1 46 ARG QB 19 no 90.0 97.8 0.020 0.021 0.000 10 4 no 0.057 0 0
1 46 ARG QD 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.076 0 0
1 46 ARG QG 27 no 95.0 100.0 0.323 0.323 0.000 8 1 no 0.036 0 0
1 47 HIS QB 40 no 85.0 100.0 0.212 0.212 0.000 5 1 no 0.017 0 0
1 48 LEU QB 16 no 100.0 99.9 0.778 0.778 0.001 11 4 no 0.097 0 0
1 48 LEU QD 1 no 100.0 100.0 13.173 13.178 0.005 48 21 no 0.206 0 0
1 50 LEU QB 28 no 55.0 100.0 0.134 0.134 0.000 8 2 no 0.000 0 0
1 50 LEU QD 9 no 100.0 100.0 8.517 8.518 0.001 16 6 no 0.076 0 0
1 51 LEU QB 18 no 100.0 99.7 0.708 0.710 0.002 10 3 no 0.143 0 0
1 51 LEU QD 17 no 100.0 100.0 0.389 0.389 0.000 10 2 no 0.000 0 0
1 52 HIS QB 8 no 100.0 99.9 2.737 2.740 0.002 17 11 no 0.143 0 0
1 55 GLN QB 41 no 85.0 99.9 1.141 1.141 0.001 5 3 no 0.090 0 0
1 55 GLN QG 11 no 100.0 100.0 1.875 1.875 0.000 13 6 no 0.002 0 0
1 56 VAL QG 2 no 100.0 99.9 4.539 4.542 0.004 39 15 no 0.143 0 0
1 57 PHE QB 7 no 100.0 99.9 1.168 1.170 0.001 17 11 no 0.094 0 0
1 58 PRO QB 26 no 100.0 100.0 1.279 1.279 0.000 8 1 no 0.039 0 0
1 58 PRO QD 20 no 100.0 99.3 0.109 0.110 0.001 10 6 no 0.120 0 0
1 58 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 CYS QB 5 no 100.0 99.6 0.979 0.983 0.004 17 3 no 0.131 0 0
1 60 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 CYS QB 23 no 100.0 99.0 0.714 0.721 0.007 9 5 no 0.185 0 0
1 63 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.031 0 0
1 63 PRO QG 39 no 100.0 100.0 1.359 1.359 0.000 5 1 no 0.000 0 0
1 66 PHE QB 13 no 100.0 99.5 2.175 2.185 0.010 13 7 no 0.181 0 0
1 70 PRO QB 56 no 85.0 100.0 0.246 0.246 0.000 2 1 no 0.000 0 0
1 70 PRO QD 31 no 95.0 99.8 0.503 0.504 0.001 7 0 no 0.123 0 0
1 71 GLY QA 48 no 10.0 100.0 0.125 0.125 0.000 4 2 no 0.000 0 0
1 72 LEU QB 12 no 100.0 99.7 0.436 0.437 0.001 13 7 no 0.124 0 0
1 72 LEU QD 4 no 100.0 99.9 18.271 18.284 0.013 27 13 no 0.181 0 0
1 74 ARG QB 34 no 95.0 96.7 0.020 0.021 0.001 6 2 no 0.117 0 0
1 75 HIS QB 14 no 75.0 99.3 0.122 0.123 0.001 12 3 no 0.077 0 0
1 76 ILE QG 21 no 75.0 99.6 0.465 0.467 0.002 9 2 no 0.126 0 0
1 77 ASN QB 24 no 95.0 96.8 0.042 0.044 0.001 8 0 no 0.112 0 0
1 79 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 80 HIS QB 33 no 100.0 99.8 2.088 2.093 0.004 7 2 no 0.150 0 0
1 81 PRO QD 38 no 100.0 100.0 0.671 0.671 0.000 5 0 no 0.010 0 0
1 83 GLU QG 47 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.106 0 0
stop_
save_
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