NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
562134 |
2m3m   |
17942 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m3m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 3.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.959
_Stereo_assign_list.Total_e_high_states 3.396
_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 1 MET QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 1 MET QG 67 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.095 0 0
1 2 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 GLU QG 59 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.071 0 0
1 3 ILE QG 66 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.054 0 0
1 4 LYS QB 65 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.167 0 0
1 4 LYS QE 24 no 0.0 0.0 0.000 0.004 0.004 16 4 no 0.150 0 0
1 4 LYS QG 110 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.175 0 0
1 5 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.050 0 0
1 5 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 6 ILE QG 30 no 100.0 0.0 0.000 0.050 0.050 14 0 no 0.394 0 0
1 7 LYS QB 80 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.103 0 0
1 7 LYS QG 64 no 95.0 0.0 0.000 0.023 0.023 10 4 no 0.241 0 0
1 8 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.036 0 0
1 9 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.036 0 0
1 10 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QG 109 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.157 0 0
1 11 GLY QA 48 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.126 0 0
1 12 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.057 0 0
1 12 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 13 GLY QA 14 no 100.0 0.0 0.000 0.002 0.002 18 8 no 0.124 0 0
1 14 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 16 ILE QG 43 no 100.0 0.0 0.000 0.093 0.093 12 0 yes 1.267 1 1
1 18 GLY QA 11 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.071 0 0
1 19 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 20 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.001 0 0
1 21 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 22 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 22 ASN QD 22 no 0.0 0.0 0.000 0.007 0.007 16 4 no 0.163 0 0
1 23 GLN QB 79 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.061 0 0
1 23 GLN QE 78 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.071 0 0
1 23 GLN QG 58 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.067 0 0
1 24 HIS QB 10 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.060 0 0
1 25 ILE QG 13 no 5.0 0.0 0.000 1.383 1.383 18 8 yes 3.172 4 4
1 26 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 PRO QD 36 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.000 0 0
1 26 PRO QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASP QB 21 no 100.0 0.0 0.000 0.009 0.009 16 4 no 0.088 0 0
1 29 ASN QB 85 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.144 0 0
1 29 ASN QD 77 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.080 0 0
1 30 SER QB 5 no 100.0 0.0 0.000 0.007 0.007 22 12 no 0.114 0 0
1 31 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 TYR QB 42 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.097 0 0
1 33 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0
1 35 LYS QB 29 no 0.0 0.0 0.000 0.008 0.008 14 0 no 0.124 0 0
1 35 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QG 57 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.131 0 0
1 36 ILE QG 41 no 90.0 0.0 0.000 0.285 0.285 12 0 yes 0.789 0 12
1 37 ILE QG 20 no 0.0 0.0 0.000 0.007 0.007 16 4 no 0.212 0 0
1 38 GLU QB 76 no 90.0 0.0 0.000 0.756 0.756 8 0 yes 1.715 8 12
1 39 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 40 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.029 0 0
1 43 HIS QB 56 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.088 0 0
1 44 LYS QB 55 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.115 0 0
1 44 LYS QG 106 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 45 ASP QB 40 no 100.0 0.0 0.000 0.026 0.026 12 0 no 0.166 0 0
1 47 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.069 0 0
1 47 LYS QD 75 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.107 0 0
1 47 LYS QE 34 no 5.0 0.0 0.000 0.014 0.014 14 4 no 0.245 0 0
1 47 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 48 LEU QB 19 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.061 0 0
1 48 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 49 GLN QB 100 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.111 0 0
1 49 GLN QE 69 no 100.0 0.0 0.000 0.008 0.008 10 8 no 0.145 0 0
1 49 GLN QG 46 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.134 0 0
1 50 ILE QG 54 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.115 0 0
1 51 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 ASP QB 96 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.049 0 0
1 53 LYS QB 26 no 100.0 0.0 0.000 0.007 0.007 16 8 no 0.114 0 0
1 53 LYS QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QE 25 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.043 0 0
1 53 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.026 0 0
1 54 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 54 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.043 0 0
1 55 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.072 0 0
1 55 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 57 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 58 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 58 ASN QD 39 no 5.0 0.0 0.000 0.071 0.071 12 0 no 0.336 0 0
1 59 ASN QD 117 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.227 0 0
1 60 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 61 CYS QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 62 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 63 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 63 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.063 0 0
1 64 GLU QG 104 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.195 0 0
1 65 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 67 HIS QB 50 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.112 0 0
1 68 GLU QB 72 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.173 0 0
1 68 GLU QG 113 no 0.0 0.0 0.000 0.002 0.002 4 4 no 0.089 0 0
1 69 GLU QB 45 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.094 0 0
1 69 GLU QG 61 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.089 0 0
1 71 VAL QG 1 no 100.0 0.0 0.000 0.002 0.002 26 8 no 0.089 0 0
1 74 LEU QB 60 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.115 0 0
1 74 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 75 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 75 LYS QE 18 no 100.0 0.0 0.000 0.011 0.011 16 4 no 0.111 0 0
1 75 LYS QG 8 no 100.0 0.0 0.000 0.010 0.010 20 8 no 0.146 0 0
1 76 ASN QB 32 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.082 0 0
1 76 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.023 0 0
1 80 PHE QB 28 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.061 0 0
1 81 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 82 TYR QB 71 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.103 0 0
1 83 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 83 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 84 LYS QG 91 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.196 0 0
1 85 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.089 0 0
1 87 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.027 0 0
1 87 LYS QE 81 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.097 0 0
1 88 PRO QB 51 no 95.0 98.0 0.436 0.445 0.009 10 0 no 0.236 0 0
1 88 PRO QD 17 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.087 0 0
1 90 GLY QA 70 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.162 0 0
2 2 ARG QG 116 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.225 0 0
2 5 GLN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 6 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
2 7 ASN QD 89 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.213 0 0
2 8 GLU QB 38 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.083 0 0
2 10 GLN QB 31 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.186 0 0
2 10 GLN QE 68 no 100.0 0.0 0.000 0.004 0.004 10 8 no 0.186 0 0
2 10 GLN QG 16 no 0.0 0.0 0.000 0.007 0.007 16 4 no 0.181 0 0
2 11 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 28, 2024 11:21:38 PM GMT (wattos1)