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 |
|
|
564101 |
2lv5   |
18555 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lv5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 6.7
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 35.418
_Stereo_assign_list.Total_e_high_states 182.102
_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 4 MET QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QD 79 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.240 0 0
1 12 TYR QD 66 yes 100.0 100.0 5.036 5.036 0.000 6 0 no 0.000 0 0
1 12 TYR QE 82 yes 100.0 99.9 0.809 0.810 0.001 3 0 no 0.081 0 0
1 15 LEU QD 31 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.113 0 0
1 21 VAL QG 19 no 100.0 0.0 0.000 0.006 0.006 16 0 no 0.206 0 0
1 22 ILE QG 28 no 100.0 100.0 0.841 0.841 0.000 15 4 no 0.000 0 0
1 23 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 TRP QB 40 no 100.0 100.0 0.369 0.369 0.000 11 0 no 0.000 0 0
1 26 GLU QB 22 no 100.0 100.0 0.276 0.276 0.000 16 4 no 0.017 0 0
1 27 LEU QB 7 no 95.0 70.0 3.667 5.241 1.574 22 9 yes 1.590 11 11
1 27 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 22 8 no 0.069 0 0
1 28 GLN QB 42 no 100.0 31.6 0.701 2.222 1.520 11 6 no 0.000 0 0
1 29 PRO QD 30 no 55.0 5.3 0.299 5.698 5.399 15 7 no 0.034 0 0
1 30 PHE QB 15 no 100.0 86.9 1.573 1.810 0.237 19 4 no 0.075 0 0
1 30 PHE QD 18 no 55.0 16.0 3.509 21.995 18.486 18 4 yes 3.411 82 109
1 31 PHE QD 4 yes 90.0 89.1 39.813 44.682 4.869 25 6 yes 2.932 16 18
1 33 ARG QB 54 no 100.0 100.0 0.081 0.081 0.000 8 0 no 0.000 0 0
1 33 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 36 LEU QB 14 no 100.0 0.0 0.000 0.008 0.008 20 10 no 0.129 0 0
1 36 LEU QD 2 no 100.0 0.0 0.000 0.004 0.004 32 16 no 0.151 0 0
1 37 LEU QB 27 no 100.0 100.0 0.571 0.571 0.000 15 4 no 0.057 0 0
1 37 LEU QD 3 no 100.0 0.0 0.000 0.003 0.003 26 14 no 0.155 0 0
1 38 GLN QB 10 yes 100.0 74.8 3.080 4.116 1.035 20 3 no 0.531 0 1
1 39 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.035 0 0
1 40 ASP QB 8 no 85.0 100.0 0.273 0.273 0.000 21 6 no 0.019 0 0
1 43 LEU QB 21 no 100.0 99.8 3.314 3.321 0.007 16 4 no 0.136 0 0
1 43 LEU QD 20 no 100.0 0.0 0.000 0.002 0.002 16 4 no 0.149 0 0
1 44 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 45 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.050 0 0
1 46 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 VAL QG 33 no 100.0 0.0 0.000 0.008 0.008 14 4 no 0.258 0 0
1 50 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.058 0 0
1 54 GLY QA 47 no 100.0 100.0 0.587 0.587 0.000 9 0 no 0.028 0 0
1 55 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QG 64 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.095 0 0
1 59 LYS QB 32 no 100.0 99.4 1.623 1.632 0.009 14 2 no 0.245 0 0
1 59 LYS QE 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.071 0 0
1 59 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 VAL QG 51 no 100.0 0.0 0.000 0.030 0.030 8 0 no 0.270 0 0
1 63 TRP QB 9 no 100.0 100.0 2.340 2.340 0.000 20 2 no 0.029 0 0
1 64 LEU QB 26 no 100.0 99.8 1.128 1.130 0.002 15 4 no 0.110 0 0
1 64 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.057 0 0
1 68 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 LEU QB 16 no 100.0 99.9 1.451 1.453 0.001 19 6 no 0.115 0 0
1 69 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 71 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 LYS QG 61 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.084 0 0
1 72 VAL QG 13 no 5.0 0.0 0.000 2.101 2.101 20 10 no 0.359 0 0
1 73 GLY QA 39 no 25.0 99.7 0.062 0.063 0.000 11 0 no 0.055 0 0
1 75 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 ASP QB 46 no 10.0 1.7 0.000 0.023 0.023 9 0 no 0.210 0 0
1 80 PHE QB 48 no 100.0 100.0 0.462 0.462 0.000 9 3 no 0.000 0 0
1 80 PHE QD 41 yes 100.0 100.0 14.502 14.502 0.000 11 1 no 0.000 0 0
1 80 PHE QE 37 yes 100.0 100.0 36.678 36.679 0.002 12 5 no 0.105 0 0
1 81 LEU QB 29 no 100.0 100.0 0.643 0.643 0.000 15 5 no 0.000 0 0
1 81 LEU QD 11 no 100.0 99.9 3.563 3.567 0.004 20 4 no 0.124 0 0
1 82 GLU QB 45 no 100.0 100.0 2.204 2.204 0.000 9 0 no 0.064 0 0
1 83 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 84 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PRO QB 70 no 100.0 94.0 0.787 0.837 0.051 5 0 no 0.330 0 0
1 87 LEU QD 1 no 100.0 100.0 14.561 14.561 0.001 45 5 no 0.043 0 0
1 88 TRP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.010 0 0
1 91 VAL QG 50 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.076 0 0
1 92 VAL QG 5 no 100.0 0.0 0.000 0.002 0.002 22 0 no 0.093 0 0
1 94 PRO QD 38 no 75.0 100.0 0.193 0.193 0.000 11 0 no 0.039 0 0
1 95 TRP QB 34 no 100.0 99.9 1.685 1.687 0.002 13 2 no 0.108 0 0
1 96 VAL QG 17 no 100.0 0.0 0.000 0.004 0.004 18 4 no 0.151 0 0
1 97 VAL QG 43 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.208 0 0
1 99 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.037 0 0
1 100 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 101 ARG QB 73 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.193 0 0
1 101 ARG QD 35 no 100.0 0.0 0.000 0.010 0.010 12 0 no 0.217 0 0
1 101 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 107 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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