NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
383394 |
1jwe   |
4297 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jwe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.746
_Stereo_assign_list.Total_e_high_states 59.236
_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 3 VAL QG 62 no 60.0 100.0 0.835 0.835 0.000 4 2 no 0.000 0 0
1 4 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 4 PRO QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLU QB 103 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.090 0 0
1 11 GLU QB 102 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.095 0 0
1 11 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 12 GLN QB 43 no 100.0 100.0 0.553 0.553 0.000 5 1 no 0.000 0 0
1 12 GLN QE 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 12 GLN QG 25 no 10.0 39.8 0.001 0.001 0.001 7 2 no 0.062 0 0
1 13 SER QB 18 no 100.0 99.8 2.133 2.136 0.004 9 0 no 0.078 0 0
1 14 VAL QG 6 no 100.0 100.0 0.177 0.177 0.000 19 6 no 0.000 0 0
1 15 LEU QB 77 no 100.0 99.4 0.402 0.404 0.002 3 0 no 0.078 0 0
1 15 LEU QD 3 no 100.0 100.0 1.162 1.162 0.000 22 3 no 0.000 0 0
1 16 GLY QA 17 no 100.0 100.0 0.278 0.278 0.000 9 0 no 0.000 0 0
1 18 LEU QB 41 no 100.0 100.0 1.142 1.142 0.000 5 0 no 0.062 0 0
1 18 LEU QD 4 no 100.0 100.0 1.442 1.442 0.000 22 4 no 0.000 0 0
1 19 MET QB 76 no 100.0 100.0 2.084 2.084 0.000 3 0 no 0.043 0 0
1 20 LEU QD 20 no 85.0 100.0 1.255 1.255 0.000 8 0 no 0.000 0 0
1 21 ASP QB 58 no 100.0 93.8 0.081 0.086 0.005 4 0 no 0.089 0 0
1 22 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QG 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 24 ARG QB 75 no 100.0 100.0 0.565 0.565 0.000 3 0 no 0.000 0 0
1 24 ARG QG 100 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.084 0 0
1 25 TRP QB 16 no 100.0 100.0 2.313 2.313 0.000 10 2 no 0.008 0 0
1 26 ASP QB 74 no 95.0 98.6 0.549 0.557 0.008 3 0 no 0.103 0 0
1 28 VAL QG 10 no 45.0 100.0 0.135 0.135 0.000 16 6 no 0.000 0 0
1 30 GLU QG 56 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.104 0 0
1 32 VAL QG 1 no 100.0 100.0 0.722 0.722 0.000 32 10 no 0.000 0 0
1 33 VAL QG 22 no 100.0 100.0 1.422 1.422 0.000 8 2 no 0.000 0 0
1 35 ASP QB 36 no 95.0 99.7 0.623 0.625 0.002 6 2 no 0.085 0 0
1 36 ASP QB 19 no 100.0 99.3 0.901 0.907 0.006 9 2 no 0.085 0 0
1 37 PHE QB 73 no 100.0 99.8 1.859 1.863 0.004 3 0 no 0.074 0 0
1 37 PHE QD 110 no 85.0 78.2 5.686 7.268 1.582 1 0 yes 3.334 3 3
1 38 TYR QB 72 no 100.0 99.9 0.896 0.897 0.001 3 0 no 0.082 0 0
1 41 PRO QB 71 no 100.0 100.0 0.288 0.288 0.000 3 0 no 0.049 0 0
1 42 HIS QB 15 no 100.0 99.9 2.480 2.483 0.003 10 2 no 0.089 0 0
1 43 ARG QB 99 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.090 0 0
1 43 ARG QD 98 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 44 HIS QB 35 no 0.0 0.0 0.000 0.005 0.005 6 2 no 0.097 0 0
1 45 ILE QG 97 no 100.0 99.8 0.501 0.502 0.001 2 0 no 0.081 0 0
1 46 PHE QB 23 no 100.0 99.9 0.524 0.525 0.000 7 1 no 0.046 0 0
1 46 PHE QD 109 no 75.0 95.9 0.444 0.463 0.019 1 0 no 0.357 0 0
1 48 GLU QB 70 no 100.0 99.3 0.227 0.229 0.002 3 0 no 0.082 0 0
1 49 MET QB 32 no 100.0 99.9 0.615 0.616 0.000 6 0 no 0.049 0 0
1 51 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 52 LEU QB 34 no 100.0 99.2 0.870 0.877 0.007 6 1 no 0.086 0 0
1 52 LEU QD 8 no 100.0 100.0 0.147 0.147 0.000 17 5 no 0.000 0 0
1 53 GLN QB 31 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.094 0 0
1 53 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLN QG 55 no 60.0 97.8 0.072 0.074 0.002 4 0 no 0.087 0 0
1 54 GLU QB 54 no 100.0 99.9 0.804 0.805 0.001 4 0 no 0.087 0 0
1 55 SER QB 94 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.098 0 0
1 56 GLY QA 69 no 100.0 99.9 0.304 0.304 0.000 3 0 no 0.051 0 0
1 57 SER QB 27 no 100.0 100.0 0.808 0.808 0.000 7 3 no 0.000 0 0
1 58 PRO QB 40 no 85.0 97.7 0.236 0.241 0.005 5 0 no 0.083 0 0
1 58 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 33 no 100.0 99.9 0.912 0.913 0.001 6 1 no 0.064 0 0
1 61 LEU QD 5 no 55.0 100.0 0.128 0.128 0.000 20 3 no 0.000 0 0
1 62 ILE QG 91 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.104 0 0
1 64 LEU QB 30 no 100.0 98.9 0.585 0.592 0.006 6 0 no 0.087 0 0
1 64 LEU QD 9 no 80.0 100.0 0.007 0.007 0.000 16 1 no 0.000 0 0
1 66 GLU QB 68 no 100.0 99.9 1.347 1.347 0.001 3 0 no 0.079 0 0
1 66 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 SER QB 26 no 100.0 97.3 0.034 0.035 0.001 7 3 no 0.076 0 0
1 68 LEU QB 39 no 100.0 99.6 0.762 0.765 0.003 5 0 no 0.074 0 0
1 68 LEU QD 14 no 100.0 100.0 2.014 2.014 0.000 12 2 no 0.000 0 0
1 70 ARG QG 90 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.072 0 0
1 71 GLN QB 52 no 100.0 100.0 1.127 1.128 0.001 4 0 no 0.069 0 0
1 71 GLN QG 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 73 GLN QB 78 no 100.0 100.0 0.684 0.684 0.000 3 1 no 0.000 0 0
1 73 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QB 29 no 100.0 100.0 0.062 0.062 0.000 6 0 no 0.000 0 0
1 74 LEU QD 12 no 10.0 100.0 0.020 0.020 0.000 13 3 no 0.000 0 0
1 77 VAL QG 13 no 100.0 100.0 2.639 2.639 0.000 13 4 no 0.000 0 0
1 79 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 80 PHE QB 107 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 82 TYR QB 50 no 100.0 100.0 0.215 0.215 0.000 4 0 no 0.021 0 0
1 83 LEU QB 44 no 100.0 100.0 1.081 1.081 0.000 5 2 no 0.000 0 0
1 83 LEU QD 11 no 10.0 100.0 0.001 0.001 0.000 13 3 no 0.000 0 0
1 85 GLU QB 67 no 100.0 99.9 0.630 0.630 0.001 3 0 no 0.069 0 0
1 85 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QB 66 no 100.0 100.0 0.706 0.706 0.000 3 0 no 0.053 0 0
1 86 LEU QD 7 no 95.0 100.0 0.349 0.349 0.000 18 5 no 0.000 0 0
1 88 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ASN QD 85 no 85.0 99.8 0.889 0.891 0.002 2 0 no 0.073 0 0
1 91 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 TYR QB 24 no 100.0 99.4 0.959 0.965 0.006 7 2 no 0.083 0 0
1 101 ASP QB 47 no 90.0 99.6 0.571 0.573 0.002 4 0 no 0.086 0 0
1 102 ILE QG 65 no 100.0 100.0 0.377 0.377 0.000 3 0 no 0.000 0 0
1 103 VAL QG 2 no 100.0 100.0 2.284 2.284 0.000 23 7 no 0.000 0 0
1 104 ARG QB 42 no 100.0 100.0 0.680 0.680 0.000 5 1 no 0.000 0 0
1 104 ARG QD 60 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.075 0 0
1 105 GLU QB 64 no 100.0 95.0 0.108 0.114 0.006 3 0 no 0.091 0 0
1 105 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 106 ARG QB 28 no 100.0 99.8 0.376 0.377 0.001 6 0 no 0.063 0 0
1 106 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 VAL QG 21 no 80.0 100.0 1.635 1.635 0.000 8 2 no 0.000 0 0
1 109 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 110 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 111 GLU QB 63 no 100.0 99.3 0.772 0.777 0.005 3 0 no 0.095 0 0
1 111 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 14, 2024 4:29:25 PM GMT (wattos1)