NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395677 |
1ry4   |
6126 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ry4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.381
_Stereo_assign_list.Total_e_high_states 0.381
_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 9 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 11 ILE QG 107 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 12 PRO QB 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 12 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 14 ASP QB 84 no 100.0 0.0 0.000 0.008 0.008 4 4 no 0.189 0 0
1 15 PHE QB 36 no 100.0 0.0 0.000 0.010 0.010 10 8 no 0.189 0 0
1 16 ARG QB 105 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.129 0 0
1 16 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 VAL QG 46 no 100.0 0.0 0.000 0.002 0.002 8 8 no 0.108 0 0
1 21 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASP QB 79 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.273 0 0
1 24 VAL QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 27 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.054 0 0
1 29 GLU QB 78 no 0.0 0.0 0.000 0.022 0.022 4 0 no 0.166 0 0
1 29 GLU QG 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 31 HIS QB 76 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.094 0 0
1 35 ARG QB 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 35 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QB 32 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.167 0 0
1 37 LEU QB 74 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.147 0 0
1 37 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 38 LYS QB 73 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.154 0 0
1 38 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 39 HIS QB 31 no 100.0 0.0 0.000 0.015 0.015 10 4 no 0.156 0 0
1 43 LYS QB 61 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.172 0 0
1 44 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 45 LEU QB 20 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.110 0 0
1 46 GLY QA 60 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.100 0 0
1 47 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.025 0 0
1 48 TYR QB 29 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.076 0 0
1 49 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ARG QB 58 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.094 0 0
1 50 ARG QG 57 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.085 0 0
1 52 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 56 ARG QB 52 no 100.0 0.0 0.000 0.020 0.020 6 0 no 0.165 0 0
1 61 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 62 LEU QB 71 no 100.0 0.0 0.000 0.062 0.062 4 0 no 0.259 0 0
1 62 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 63 GLU QB 39 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.132 0 0
1 63 GLU QG 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.038 0 0
1 64 LYS QB 28 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.146 0 0
1 64 LYS QG 27 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.097 0 0
1 65 GLN QB 45 no 0.0 0.0 0.000 0.022 0.022 8 4 no 0.197 0 0
1 66 PRO QB 94 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.120 0 0
1 66 PRO QD 44 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.197 0 0
1 67 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 PHE QB 51 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.078 0 0
1 70 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.051 0 0
1 71 SER QB 33 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.085 0 0
1 72 ARG QB 26 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.087 0 0
1 72 ARG QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.040 0 0
1 73 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
1 73 LEU QD 4 no 100.0 0.0 0.000 0.003 0.003 20 4 no 0.088 0 0
1 74 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.000 0 0
1 75 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 77 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QB 70 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.115 0 0
1 80 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 84 LEU QB 90 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.105 0 0
1 85 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 85 LEU QD 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0
1 88 ASN QB 68 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.121 0 0
1 88 ASN QD 42 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.105 0 0
1 89 ASP QB 7 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.051 0 0
1 90 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.065 0 0
1 92 ILE QG 48 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 93 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.045 0 0
1 94 VAL QG 1 no 100.0 0.0 0.000 0.003 0.003 28 28 no 0.080 0 0
1 95 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 95 ASN QD 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.121 0 0
1 97 ILE QG 37 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.124 0 0
1 98 GLU QB 47 no 95.0 0.0 0.000 0.024 0.024 6 0 no 0.186 0 0
1 98 GLU QG 19 no 0.0 0.0 0.000 0.002 0.002 10 0 no 0.133 0 0
1 99 VAL QG 3 no 100.0 0.0 0.000 0.002 0.002 22 12 no 0.138 0 0
1 101 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LYS QB 41 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.138 0 0
1 102 LYS QD 2 no 95.0 0.0 0.000 0.007 0.007 22 12 no 0.206 0 0
1 105 ASP QB 65 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.136 0 0
1 106 GLN QB 16 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.136 0 0
1 106 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 107 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.000 0 0
1 109 ASP QB 23 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.106 0 0
1 110 MET QB 5 no 100.0 0.0 0.000 0.011 0.011 20 12 no 0.225 0 0
1 110 MET QG 15 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.201 0 0
1 111 MET QB 18 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.044 0 0
1 111 MET QG 9 no 100.0 0.0 0.000 0.003 0.003 16 12 no 0.080 0 0
1 112 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 114 ASN QB 10 no 100.0 0.0 0.000 0.005 0.005 14 8 no 0.149 0 0
1 114 ASN QD 53 no 100.0 0.0 0.000 0.017 0.017 6 4 no 0.318 0 0
1 117 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 118 LEU QB 21 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.090 0 0
1 118 LEU QD 12 no 100.0 0.0 0.000 0.002 0.002 14 12 no 0.133 0 0
1 120 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.000 0 0
1 123 LYS QB 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.021 0 0
1 123 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
1 124 PRO QD 8 no 100.0 0.0 0.000 0.001 0.001 16 12 no 0.062 0 0
1 126 ASN QD 80 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.062 0 0
1 127 GLN QB 63 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.160 0 0
1 128 ARG QB 85 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.113 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 10:35:34 PM GMT (wattos1)