NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
424157 |
2fn5   |
6933 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fn5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_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 0.293
_Stereo_assign_list.Total_e_high_states 182.002
_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 GLU QB 23 no 100.0 99.9 5.659 5.662 0.003 15 2 no 0.094 0 0
1 4 GLU QG 37 no 100.0 100.0 0.772 0.772 0.000 12 2 no 0.035 0 0
1 5 LEU QB 35 no 100.0 99.9 2.433 2.435 0.001 13 6 no 0.094 0 0
1 5 LEU QD 20 no 100.0 100.0 8.133 8.135 0.002 16 5 no 0.078 0 0
1 6 PHE QB 36 no 100.0 98.8 1.867 1.889 0.023 13 10 no 0.183 0 0
1 7 PRO QB 25 no 100.0 99.5 1.572 1.580 0.008 15 7 no 0.092 0 0
1 7 PRO QD 41 no 100.0 99.8 1.821 1.825 0.004 12 6 no 0.104 0 0
1 7 PRO QG 69 no 100.0 99.5 0.922 0.927 0.005 5 2 no 0.103 0 0
1 8 VAL QG 4 no 100.0 99.9 15.150 15.158 0.008 27 7 no 0.140 0 0
1 9 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QB 31 no 100.0 100.0 1.694 1.694 0.000 14 5 no 0.038 0 0
1 10 LEU QD 40 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.120 0 0
1 11 GLU QB 56 no 100.0 100.0 0.788 0.788 0.000 8 2 no 0.013 0 0
1 12 LYS QB 19 no 100.0 99.8 2.641 2.647 0.005 16 5 no 0.108 0 0
1 12 LYS QG 34 no 100.0 99.6 2.362 2.370 0.009 13 3 no 0.171 0 0
1 13 ASP QB 65 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.094 0 0
1 15 ASP QB 77 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.088 0 0
1 16 GLY QA 33 no 100.0 100.0 3.717 3.718 0.000 13 3 no 0.074 0 0
1 17 LEU QB 51 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.113 0 0
1 17 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.006 0 0
1 19 ILE QG 43 no 100.0 99.9 2.201 2.203 0.001 10 0 no 0.060 0 0
1 20 SER QB 21 no 100.0 99.8 0.965 0.967 0.002 15 0 no 0.072 0 0
1 21 ILE QG 28 no 100.0 99.3 1.843 1.856 0.013 14 2 no 0.137 0 0
1 22 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 23 GLY QA 5 no 100.0 100.0 5.385 5.386 0.000 25 7 no 0.058 0 0
1 24 MET QG 6 no 100.0 100.0 2.789 2.790 0.001 23 4 no 0.065 0 0
1 25 GLY QA 60 no 100.0 100.0 2.157 2.158 0.001 7 0 no 0.067 0 0
1 26 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 27 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 29 ASP QB 42 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.096 0 0
1 31 GLY QA 76 no 100.0 99.6 0.820 0.823 0.003 4 0 no 0.132 0 0
1 32 LEU QB 59 no 100.0 100.0 2.070 2.071 0.001 7 0 no 0.103 0 0
1 33 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 33 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.078 0 0
1 34 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 34 LYS QG 57 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.180 0 0
1 35 LEU QD 39 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.180 0 0
1 36 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.009 0 0
1 37 ILE QG 46 no 100.0 99.7 2.254 2.262 0.007 10 4 no 0.121 0 0
1 38 PHE QB 38 no 100.0 99.9 4.433 4.438 0.005 12 4 no 0.106 0 0
1 39 VAL QG 1 no 100.0 100.0 29.014 29.020 0.006 38 5 no 0.123 0 0
1 42 VAL QG 13 no 100.0 0.0 0.000 0.012 0.012 18 0 no 0.148 0 0
1 44 GLU QB 92 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.108 0 0
1 49 GLN QE 44 no 100.0 99.7 1.792 1.798 0.006 10 2 no 0.114 0 0
1 49 GLN QG 50 no 100.0 99.9 1.766 1.769 0.002 9 2 no 0.084 0 0
1 50 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 51 ASP QB 22 no 100.0 99.8 1.100 1.102 0.002 15 2 no 0.092 0 0
1 53 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QD 79 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.087 0 0
1 54 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 57 ASN QD 81 no 90.0 99.9 1.345 1.347 0.002 3 0 no 0.069 0 0
1 58 ASP QB 54 no 0.0 0.0 0.000 0.001 0.001 8 2 no 0.066 0 0
1 59 GLN QB 49 no 100.0 99.9 2.432 2.433 0.002 9 1 no 0.074 0 0
1 59 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 59 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 60 ILE QG 18 no 100.0 100.0 4.336 4.338 0.002 16 4 no 0.076 0 0
1 61 VAL QG 30 no 5.0 0.0 0.000 0.006 0.006 14 4 no 0.121 0 0
1 63 VAL QG 9 no 0.0 0.0 0.000 0.002 0.002 22 2 no 0.086 0 0
1 64 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLY QA 48 no 100.0 100.0 2.020 2.020 0.001 9 0 no 0.048 0 0
1 66 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 SER QB 72 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.115 0 0
1 68 LEU QB 10 no 100.0 100.0 4.243 4.244 0.000 22 6 no 0.041 0 0
1 68 LEU QD 67 no 100.0 0.0 0.000 0.006 0.006 6 2 no 0.135 0 0
1 69 VAL QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 VAL QG 2 no 100.0 100.0 18.018 18.019 0.001 37 9 no 0.050 0 0
1 73 GLN QB 17 no 100.0 99.9 3.544 3.546 0.002 16 2 no 0.085 0 0
1 73 GLN QE 61 no 100.0 95.0 0.673 0.709 0.036 7 1 no 0.223 0 0
1 73 GLN QG 24 no 100.0 99.8 1.888 1.892 0.004 15 4 no 0.137 0 0
1 74 ASN QB 62 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.092 0 0
1 75 PHE QB 16 no 100.0 100.0 0.612 0.612 0.000 17 4 no 0.027 0 0
1 79 VAL QG 26 no 100.0 0.0 0.000 0.019 0.019 14 0 no 0.354 0 0
1 80 LEU QB 53 no 100.0 100.0 1.820 1.820 0.000 8 2 no 0.021 0 0
1 80 LEU QD 12 no 100.0 100.0 5.730 5.731 0.000 20 4 no 0.037 0 0
1 81 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 81 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ASN QB 32 no 100.0 99.6 1.677 1.684 0.006 13 2 no 0.161 0 0
1 82 ASN QD 52 no 100.0 99.4 0.900 0.905 0.005 8 2 no 0.106 0 0
1 85 GLY QA 29 no 100.0 100.0 2.362 2.363 0.001 14 3 no 0.081 0 0
1 86 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 87 VAL QG 8 no 100.0 0.0 0.000 0.001 0.001 22 0 no 0.050 0 0
1 88 ARG QB 14 no 100.0 100.0 2.608 2.608 0.000 17 1 no 0.065 0 0
1 88 ARG QG 27 no 100.0 99.8 2.380 2.385 0.004 14 2 no 0.114 0 0
1 89 PHE QB 11 no 100.0 100.0 2.631 2.631 0.001 21 5 no 0.042 0 0
1 90 VAL QG 7 no 100.0 100.0 6.493 6.493 0.000 23 7 no 0.069 0 0
1 91 ILE QG 15 no 100.0 99.8 3.429 3.436 0.007 17 4 no 0.120 0 0
1 92 GLY QA 3 no 100.0 99.5 4.446 4.466 0.021 30 12 no 0.183 0 0
1 93 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 93 ARG QD 83 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.118 0 0
1 93 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 6:48:43 PM GMT (wattos1)