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 |
|
|
556847 |
2lpv   |
18278 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lpv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_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 0.030
_Stereo_assign_list.Total_e_high_states 153.388
_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 2 GLY QA 81 no 100.0 100.0 0.795 0.795 0.000 3 0 no 0.044 0 0
1 3 VAL QG 3 no 100.0 100.0 14.584 14.584 0.000 24 9 no 0.032 0 0
1 4 GLN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 4 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 VAL QG 14 no 100.0 100.0 1.361 1.361 0.000 13 0 no 0.003 0 0
1 8 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 8 LEU QD 2 no 100.0 100.0 28.532 28.533 0.002 27 10 no 0.102 0 0
1 11 GLY QA 41 no 100.0 100.0 3.394 3.394 0.000 7 1 no 0.017 0 0
1 12 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 TYR QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 PRO QG 10 no 100.0 99.9 1.352 1.354 0.001 15 6 no 0.159 0 0
1 18 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QB 9 no 100.0 99.9 4.602 4.606 0.004 15 4 no 0.165 0 0
1 21 GLN QE 18 no 100.0 100.0 1.851 1.851 0.000 13 4 no 0.001 0 0
1 21 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 VAL QG 1 no 100.0 100.0 18.610 18.610 0.000 31 10 no 0.003 0 0
1 25 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 HIS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 TYR QB 36 no 100.0 100.0 0.768 0.768 0.000 8 0 no 0.033 0 0
1 29 GLY QA 27 no 100.0 100.0 5.562 5.564 0.002 10 1 no 0.068 0 0
1 31 LEU QB 13 no 100.0 100.0 1.156 1.156 0.000 13 0 no 0.000 0 0
1 31 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 33 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 GLY QA 80 no 100.0 100.0 1.933 1.933 0.000 3 0 no 0.000 0 0
1 35 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 35 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 36 VAL QG 21 no 100.0 100.0 6.160 6.160 0.001 12 3 no 0.082 0 0
1 37 PHE QB 32 no 100.0 100.0 2.513 2.514 0.000 9 3 no 0.026 0 0
1 38 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 39 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 43 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
1 43 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 45 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 46 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.043 0 0
1 46 PRO QD 68 no 100.0 99.9 0.125 0.125 0.000 4 0 no 0.036 0 0
1 46 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 47 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 48 ARG QB 8 no 100.0 100.0 2.707 2.707 0.000 15 2 no 0.042 0 0
1 48 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 PHE QB 57 no 100.0 100.0 1.271 1.271 0.000 6 3 no 0.000 0 0
1 51 VAL QG 34 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.122 0 0
1 52 GLY QA 76 no 100.0 100.0 3.102 3.102 0.000 4 1 no 0.010 0 0
1 53 ARG QB 40 no 100.0 100.0 1.607 1.607 0.000 7 0 no 0.014 0 0
1 53 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QG 22 no 100.0 100.0 2.659 2.659 0.000 11 1 no 0.018 0 0
1 55 GLU QB 38 no 100.0 100.0 2.434 2.434 0.000 8 3 no 0.017 0 0
1 56 VAL QG 4 no 100.0 100.0 9.390 9.390 0.000 23 5 no 0.025 0 0
1 57 ILE QG 17 no 100.0 100.0 2.254 2.254 0.000 13 3 no 0.025 0 0
1 58 ARG QB 16 no 100.0 100.0 2.373 2.373 0.000 13 1 no 0.063 0 0
1 58 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLY QA 20 no 100.0 100.0 1.660 1.660 0.000 12 2 no 0.029 0 0
1 60 TRP QB 12 no 100.0 100.0 0.620 0.620 0.000 14 4 no 0.022 0 0
1 61 ASP QB 26 no 100.0 100.0 1.860 1.860 0.000 10 1 no 0.007 0 0
1 62 GLU QB 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.160 0 0
1 62 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
1 64 VAL QG 30 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.159 0 0
1 66 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 66 GLN QE 6 no 100.0 100.0 1.488 1.488 0.000 16 6 no 0.008 0 0
1 66 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 67 MET QG 33 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.197 0 0
1 68 SER QB 19 no 100.0 100.0 2.679 2.679 0.000 12 0 no 0.021 0 0
1 69 VAL QG 5 no 100.0 100.0 4.605 4.606 0.000 18 0 no 0.044 0 0
1 70 GLY QA 75 no 100.0 100.0 0.612 0.612 0.000 4 1 no 0.000 0 0
1 71 GLN QE 7 no 100.0 100.0 2.187 2.187 0.000 15 1 no 0.020 0 0
1 71 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 72 ARG QB 29 no 100.0 100.0 1.108 1.108 0.000 10 3 no 0.017 0 0
1 72 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.017 0 0
1 72 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 74 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 74 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QB 11 no 100.0 100.0 1.967 1.967 0.000 14 3 no 0.052 0 0
1 75 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.016 0 0
1 76 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 77 CYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 78 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 PRO QG 42 no 100.0 100.0 0.907 0.907 0.000 7 2 no 0.000 0 0
1 80 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 86 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 HIS QB 15 no 100.0 100.0 1.304 1.304 0.000 13 1 no 0.010 0 0
1 89 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 ILE QG 31 no 100.0 99.9 3.856 3.860 0.004 9 3 no 0.068 0 0
1 93 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 PRO QD 28 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.068 0 0
1 93 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PRO QB 39 no 100.0 100.0 1.652 1.652 0.000 8 4 no 0.000 0 0
1 94 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 95 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 98 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 98 LEU QD 44 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.093 0 0
1 100 PHE QB 23 no 100.0 100.0 4.143 4.143 0.000 11 3 no 0.025 0 0
1 101 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 102 VAL QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 104 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 105 LEU QB 24 no 100.0 100.0 1.306 1.306 0.000 11 4 no 0.038 0 0
1 105 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 106 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 107 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 GLU QB 83 no 100.0 100.0 0.313 0.313 0.000 2 0 no 0.000 0 0
1 108 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
stop_
save_
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