NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452140 |
2rqe   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_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 0.020
_Stereo_assign_list.Total_e_high_states 107.542
_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 5 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.092 0 0
1 6 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QB 86 no 100.0 100.0 1.565 1.565 0.000 4 2 no 0.000 0 0
1 8 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 PRO QG 60 no 100.0 100.0 1.057 1.057 0.000 5 1 no 0.026 0 0
1 9 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 9 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.033 0 0
1 12 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.007 0 0
1 13 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 13 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.017 0 0
1 15 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 HIS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QD 113 no 100.0 100.0 0.311 0.311 0.000 2 0 no 0.000 0 0
1 17 PRO QG 112 no 100.0 100.0 0.823 0.823 0.000 2 0 no 0.000 0 0
1 18 LYS QB 83 no 100.0 100.0 0.476 0.476 0.000 4 1 no 0.000 0 0
1 18 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLY QA 6 no 100.0 99.2 0.588 0.592 0.005 16 1 no 0.089 0 0
1 20 LEU QB 33 no 100.0 100.0 1.352 1.352 0.000 9 2 no 0.024 0 0
1 20 LEU QD 8 no 100.0 0.0 0.000 0.004 0.004 16 2 no 0.093 0 0
1 21 ARG QB 45 no 100.0 100.0 1.001 1.001 0.000 7 1 no 0.000 0 0
1 21 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 VAL QG 2 no 100.0 100.0 6.218 6.219 0.001 31 5 no 0.052 0 0
1 23 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 24 VAL QG 4 no 100.0 100.0 13.935 13.935 0.000 26 6 no 0.049 0 0
1 25 PRO QB 61 no 100.0 100.0 2.392 2.393 0.000 5 2 no 0.033 0 0
1 25 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 PRO QG 118 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.049 0 0
1 26 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PHE QB 16 no 100.0 100.0 3.239 3.239 0.000 13 1 no 0.024 0 0
1 30 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 31 LEU QB 17 no 100.0 100.0 1.098 1.098 0.000 13 2 no 0.000 0 0
1 31 LEU QD 7 no 0.0 0.0 0.000 0.000 0.000 16 2 no 0.017 0 0
1 32 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 34 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 35 HIS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 36 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.019 0 0
1 37 LYS QB 32 no 100.0 100.0 1.852 1.853 0.000 9 0 no 0.017 0 0
1 37 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 37 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 LEU QB 40 no 100.0 100.0 1.309 1.310 0.000 8 2 no 0.076 0 0
1 38 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.033 0 0
1 39 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASN QD 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 40 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 40 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLU QG 43 no 100.0 100.0 0.819 0.819 0.000 7 0 no 0.001 0 0
1 42 MET QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 45 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 45 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QG 15 no 100.0 100.0 4.654 4.654 0.000 13 0 no 0.012 0 0
1 48 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 51 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.074 0 0
1 52 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 52 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 53 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ILE QG 26 no 100.0 100.0 1.018 1.018 0.000 10 3 no 0.009 0 0
1 56 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 57 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PRO QD 20 no 100.0 100.0 0.598 0.598 0.000 12 4 no 0.027 0 0
1 59 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ARG QB 21 no 100.0 100.0 1.766 1.766 0.000 11 1 no 0.026 0 0
1 61 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 61 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 62 TRP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 63 ILE QG 14 no 100.0 100.0 2.546 2.546 0.000 13 0 no 0.006 0 0
1 64 PHE QB 44 no 100.0 100.0 1.823 1.823 0.000 7 1 no 0.004 0 0
1 65 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 67 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 68 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 68 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 22 no 100.0 100.0 5.079 5.079 0.000 11 3 no 0.045 0 0
1 71 LEU QD 29 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.068 0 0
1 72 LYS QG 58 no 100.0 100.0 2.411 2.411 0.000 5 0 no 0.015 0 0
1 73 ILE QG 59 no 100.0 100.0 0.319 0.319 0.000 5 1 no 0.023 0 0
1 74 GLY QA 66 no 100.0 100.0 1.388 1.388 0.000 4 0 no 0.018 0 0
1 75 ASP QB 9 no 100.0 100.0 1.413 1.413 0.000 16 3 no 0.019 0 0
1 76 LYS QB 36 no 100.0 100.0 1.691 1.691 0.000 8 0 no 0.000 0 0
1 76 LYS QE 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 76 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 78 TYR QB 18 no 100.0 100.0 4.254 4.254 0.000 12 0 no 0.013 0 0
1 79 PHE QB 12 no 100.0 99.9 2.287 2.289 0.001 14 2 no 0.064 0 0
1 80 TRP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 82 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 83 VAL QG 1 no 100.0 100.0 15.006 15.006 0.000 32 5 no 0.009 0 0
1 84 ILE QG 23 no 100.0 100.0 1.326 1.326 0.000 10 0 no 0.009 0 0
1 85 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 88 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 89 GLY QA 34 no 100.0 100.0 4.649 4.649 0.000 8 0 no 0.018 0 0
1 90 TYR QB 19 no 100.0 100.0 1.030 1.030 0.000 12 2 no 0.018 0 0
1 91 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 92 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLN QG 31 no 100.0 100.0 2.183 2.183 0.000 9 0 no 0.022 0 0
1 93 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.083 0 0
1 94 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLY QA 48 no 100.0 100.0 0.475 0.475 0.000 6 0 no 0.000 0 0
1 97 TRP QB 10 no 100.0 100.0 1.524 1.524 0.000 16 4 no 0.000 0 0
1 99 VAL QG 3 no 100.0 100.0 6.820 6.821 0.000 29 5 no 0.038 0 0
1 100 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 PHE QB 55 no 100.0 99.8 1.127 1.129 0.002 6 1 no 0.109 0 0
1 103 VAL QG 5 no 100.0 100.0 4.102 4.103 0.001 25 5 no 0.058 0 0
1 104 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 105 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, July 2, 2024 11:56:00 AM GMT (wattos1)