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 |
|
|
451684 |
2rpb   |
11060 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rpb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_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 0.037
_Stereo_assign_list.Total_e_high_states 88.467
_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 HIS QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LEU QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 8 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QD 104 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.189 0 0
1 9 GLU QB 34 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.068 0 0
1 10 HIS QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.048 0 0
1 12 ILE QG 31 no 100.0 100.0 0.500 0.500 0.000 11 0 no 0.000 0 0
1 13 ASP QB 51 no 0.0 0.0 0.000 0.009 0.009 8 0 no 0.166 0 0
1 14 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 15 PRO QB 43 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.051 0 0
1 15 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 16 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 PRO QD 46 no 100.0 100.0 1.881 1.881 0.000 9 6 no 0.001 0 0
1 17 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.038 0 0
1 17 GLN QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 VAL QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 20 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 CYS QB 2 no 100.0 99.8 2.810 2.816 0.006 28 4 no 0.086 0 0
1 22 LYS QB 7 no 100.0 100.0 2.660 2.660 0.000 22 7 no 0.021 0 0
1 22 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 22 LYS QG 56 no 100.0 100.0 1.380 1.380 0.000 7 0 no 0.000 0 0
1 23 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ASN QB 97 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.099 0 0
1 24 ASN QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 26 VAL QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 9 no 100.0 100.0 19.557 19.557 0.000 21 7 no 0.015 0 0
1 30 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 32 VAL QG 5 no 100.0 100.0 3.739 3.739 0.000 26 6 no 0.027 0 0
1 33 VAL QG 23 no 100.0 100.0 6.458 6.458 0.000 12 2 no 0.017 0 0
1 34 TYR QB 3 no 100.0 100.0 2.200 2.200 0.000 28 7 no 0.045 0 0
1 35 TYR QB 16 no 100.0 100.0 1.363 1.363 0.000 15 0 no 0.004 0 0
1 36 GLN QE 12 no 100.0 100.0 1.078 1.079 0.000 17 0 no 0.028 0 0
1 36 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 37 VAL QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ILE QG 25 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.203 0 0
1 39 ASP QB 11 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.011 0 0
1 40 PRO QB 64 no 100.0 100.0 0.407 0.407 0.000 6 0 no 0.002 0 0
1 40 PRO QD 41 no 100.0 100.0 0.085 0.085 0.000 10 4 no 0.000 0 0
1 40 PRO QG 95 no 100.0 100.0 1.334 1.334 0.000 4 0 no 0.018 0 0
1 41 VAL QG 94 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.126 0 0
1 42 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 42 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 VAL QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 47 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 50 PHE QB 8 no 100.0 100.0 1.062 1.062 0.000 21 0 no 0.030 0 0
1 51 LEU QB 14 no 100.0 100.0 0.694 0.694 0.000 16 6 no 0.009 0 0
1 51 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 52 MET QB 107 no 100.0 100.0 0.540 0.540 0.000 4 1 no 0.005 0 0
1 52 MET QG 17 no 100.0 100.0 2.152 2.152 0.000 15 1 no 0.025 0 0
1 54 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 55 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 56 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 57 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLN QB 37 no 100.0 100.0 1.250 1.250 0.000 10 1 no 0.019 0 0
1 59 GLN QE 20 no 5.0 0.0 0.000 0.001 0.001 14 8 no 0.104 0 0
1 59 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.020 0 0
1 61 ASN QB 1 no 100.0 100.0 3.614 3.614 0.000 33 8 no 0.027 0 0
1 61 ASN QD 33 no 100.0 100.0 1.005 1.005 0.000 10 0 no 0.001 0 0
1 62 LEU QB 13 no 100.0 100.0 1.795 1.795 0.000 17 8 no 0.020 0 0
1 62 LEU QD 6 no 100.0 100.0 12.243 12.243 0.000 25 9 no 0.000 0 0
1 63 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 66 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLY QA 87 no 100.0 100.0 1.501 1.501 0.000 4 0 no 0.039 0 0
1 68 GLU QB 40 no 100.0 99.9 0.511 0.512 0.000 10 4 no 0.026 0 0
1 68 GLU QG 36 no 100.0 100.0 0.999 0.999 0.000 10 1 no 0.015 0 0
1 69 MET QB 50 no 100.0 100.0 1.334 1.334 0.000 8 0 no 0.032 0 0
1 69 MET QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 70 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 71 LEU QB 45 no 100.0 100.0 1.655 1.655 0.000 9 5 no 0.000 0 0
1 71 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 73 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 75 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 75 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 77 GLY QA 32 no 100.0 100.0 1.954 1.954 0.000 11 1 no 0.025 0 0
1 78 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 81 ILE QG 35 no 100.0 100.0 2.251 2.251 0.000 10 1 no 0.025 0 0
1 82 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.041 0 0
1 84 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.019 0 0
1 85 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.014 0 0
1 86 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 86 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 88 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 89 LEU QB 44 no 100.0 100.0 1.627 1.627 0.000 9 1 no 0.000 0 0
1 89 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 90 ASP QB 10 no 100.0 100.0 1.232 1.232 0.000 20 2 no 0.017 0 0
1 91 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 92 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 94 ASP QB 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0
1 95 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 95 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 TRP QB 4 no 100.0 100.0 2.728 2.728 0.000 27 2 no 0.019 0 0
1 97 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.016 0 0
1 98 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.019 0 0
1 99 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LYS QD 76 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 99 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 102 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.062 0 0
1 102 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 102 ARG QG 18 no 100.0 100.0 1.207 1.207 0.000 14 4 no 0.000 0 0
1 103 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 104 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 106 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 106 GLN QE 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 106 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 107 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 108 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 ASP QB 47 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.121 0 0
1 110 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.011 0 0
1 110 PRO QD 57 no 100.0 100.0 1.625 1.626 0.001 6 0 no 0.057 0 0
1 111 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
1 112 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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