NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
594139 |
2ms8   |
25109 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ms8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_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 0.005
_Stereo_assign_list.Total_e_high_states 61.173
_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 MET QG 75 no 10.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 4 PRO QB 99 no 100.0 100.0 0.681 0.681 0.000 3 0 no 0.000 0 0
1 4 PRO QD 74 no 100.0 88.0 0.000 0.000 0.000 5 0 no 0.046 0 0
1 4 PRO QG 116 no 100.0 100.0 0.094 0.094 0.000 1 0 no 0.000 0 0
1 5 PHE QB 73 no 100.0 100.0 1.209 1.209 0.000 5 0 no 0.000 0 0
1 7 GLU QB 91 no 20.0 100.0 0.016 0.016 0.000 4 1 no 0.000 0 0
1 7 GLU QG 31 no 90.0 100.0 0.021 0.021 0.000 9 2 no 0.000 0 0
1 8 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 9 LYS QB 61 no 40.0 100.0 0.145 0.145 0.000 6 1 no 0.000 0 0
1 9 LYS QE 93 no 55.0 100.0 0.415 0.415 0.000 4 3 no 0.000 0 0
1 9 LYS QG 63 no 60.0 100.0 0.017 0.017 0.000 6 2 no 0.000 0 0
1 11 TYR QB 29 no 35.0 100.0 0.115 0.115 0.000 9 1 no 0.000 0 0
1 12 LYS QD 90 no 45.0 100.0 0.017 0.017 0.000 4 1 no 0.000 0 0
1 12 LYS QG 37 no 5.0 100.0 0.007 0.007 0.000 8 1 no 0.000 0 0
1 13 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 14 ILE QG 30 no 100.0 100.0 2.800 2.800 0.000 9 2 no 0.000 0 0
1 15 CYS QB 71 no 35.0 100.0 0.027 0.027 0.000 5 0 no 0.000 0 0
1 16 ARG QB 79 no 100.0 98.9 0.055 0.056 0.001 5 2 no 0.111 0 0
1 16 ARG QG 103 no 100.0 99.9 0.604 0.605 0.001 3 2 no 0.111 0 0
1 17 ASN QB 34 no 100.0 100.0 2.062 2.062 0.000 9 6 no 0.000 0 0
1 17 ASN QD 43 no 100.0 100.0 1.163 1.163 0.000 8 5 no 0.000 0 0
1 18 PHE QB 87 no 15.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASN QB 80 no 45.0 100.0 0.001 0.001 0.000 5 3 no 0.000 0 0
1 20 ASN QD 83 no 55.0 100.0 0.260 0.260 0.000 5 4 no 0.000 0 0
1 21 PHE QB 86 no 20.0 100.0 0.124 0.124 0.000 4 0 no 0.000 0 0
1 22 CYS QB 98 no 45.0 100.0 0.103 0.103 0.000 3 0 no 0.000 0 0
1 23 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 23 ASN QD 101 no 30.0 100.0 0.011 0.011 0.000 3 1 no 0.000 0 0
1 24 VAL QG 18 no 100.0 100.0 0.433 0.433 0.000 11 4 no 0.024 0 0
1 25 ASP QB 64 no 85.0 100.0 0.081 0.081 0.000 6 3 no 0.015 0 0
1 26 VAL QG 2 no 5.0 99.5 0.001 0.001 0.000 18 4 no 0.007 0 0
1 27 VAL QG 21 no 100.0 100.0 4.385 4.385 0.000 10 0 no 0.000 0 0
1 28 GLU QB 27 no 100.0 100.0 0.000 0.000 0.000 10 5 no 0.029 0 0
1 30 LEU QB 42 no 100.0 100.0 0.541 0.541 0.000 8 5 no 0.000 0 0
1 30 LEU QD 10 no 100.0 100.0 1.365 1.365 0.000 15 6 no 0.000 0 0
1 31 PRO QB 110 no 100.0 100.0 0.035 0.035 0.000 2 0 no 0.000 0 0
1 31 PRO QD 92 no 80.0 100.0 0.061 0.061 0.000 4 2 no 0.000 0 0
1 32 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 LEU QD 3 no 100.0 100.0 1.993 1.993 0.000 18 7 no 0.014 0 0
1 35 CYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QB 12 no 100.0 100.0 1.131 1.131 0.000 14 9 no 0.000 0 0
1 36 LEU QD 16 no 95.0 99.9 1.242 1.243 0.002 13 6 no 0.107 0 0
1 39 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 39 ARG QG 59 no 100.0 100.0 0.000 0.000 0.000 6 1 no 0.024 0 0
1 40 ASP QB 14 no 100.0 100.0 1.590 1.590 0.000 13 4 no 0.000 0 0
1 41 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 41 GLN QG 24 no 65.0 100.0 0.025 0.025 0.000 10 4 no 0.000 0 0
1 42 ASP QB 70 no 5.0 100.0 0.050 0.050 0.000 5 0 no 0.000 0 0
1 43 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 44 LEU QB 33 no 100.0 100.0 0.168 0.168 0.000 9 5 no 0.000 0 0
1 44 LEU QD 15 no 100.0 100.0 2.532 2.532 0.000 13 5 no 0.000 0 0
1 45 ARG QD 109 no 75.0 100.0 0.053 0.053 0.000 2 0 no 0.000 0 0
1 45 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 48 CYS QB 35 no 25.0 97.1 0.004 0.004 0.000 8 0 no 0.047 0 0
1 50 LEU QB 28 no 40.0 100.0 0.036 0.036 0.000 9 0 no 0.000 0 0
1 51 SER QB 51 no 40.0 100.0 0.069 0.069 0.000 7 3 no 0.000 0 0
1 52 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 ASN QB 40 no 50.0 94.2 0.010 0.011 0.001 8 4 no 0.079 0 0
1 53 ASN QD 20 no 65.0 99.9 0.769 0.770 0.001 11 8 no 0.079 0 0
1 54 ARG QB 44 no 95.0 100.0 0.041 0.041 0.000 7 0 no 0.000 0 0
1 54 ARG QG 97 no 100.0 100.0 0.762 0.762 0.000 3 0 no 0.000 0 0
1 55 ASP QB 39 no 30.0 100.0 0.030 0.030 0.000 8 3 no 0.010 0 0
1 57 LEU QB 23 no 45.0 100.0 0.001 0.001 0.000 10 3 no 0.000 0 0
1 57 LEU QD 9 no 80.0 99.9 0.411 0.412 0.001 15 5 no 0.061 0 0
1 58 TRP QB 57 no 25.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 60 LEU QD 6 no 100.0 100.0 2.556 2.556 0.000 17 7 no 0.000 0 0
1 61 PHE QB 56 no 100.0 100.0 0.348 0.348 0.000 6 0 no 0.000 0 0
1 62 ASN QB 55 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ASN QD 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 LEU QB 49 no 65.0 100.0 0.117 0.117 0.000 7 2 no 0.001 0 0
1 64 LEU QD 32 no 100.0 100.0 0.844 0.844 0.000 9 5 no 0.000 0 0
1 65 GLN QB 78 no 20.0 100.0 0.030 0.030 0.000 5 2 no 0.000 0 0
1 65 GLN QE 58 no 5.0 80.3 0.000 0.000 0.000 6 1 no 0.029 0 0
1 65 GLN QG 50 no 80.0 100.0 0.078 0.078 0.000 7 3 no 0.000 0 0
1 66 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 66 ARG QG 48 no 20.0 100.0 0.050 0.050 0.000 7 2 no 0.000 0 0
1 67 ARG QB 89 no 80.0 100.0 0.018 0.018 0.000 4 1 no 0.000 0 0
1 67 ARG QG 68 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 68 PRO QB 113 no 20.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 68 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 68 PRO QG 112 no 60.0 100.0 0.029 0.029 0.000 1 0 no 0.000 0 0
1 70 TRP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 71 VAL QG 5 no 100.0 100.0 2.985 2.985 0.000 17 6 no 0.000 0 0
1 72 GLU QB 108 no 20.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 72 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 73 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 74 PHE QB 45 no 45.0 100.0 0.020 0.020 0.000 7 1 no 0.000 0 0
1 75 ILE QG 46 no 30.0 100.0 0.010 0.010 0.000 7 2 no 0.000 0 0
1 78 LEU QB 17 no 100.0 100.0 0.585 0.585 0.000 11 4 no 0.000 0 0
1 78 LEU QD 1 no 100.0 100.0 5.815 5.815 0.000 20 9 no 0.007 0 0
1 79 ARG QB 13 no 10.0 100.0 0.085 0.085 0.000 13 3 no 0.000 0 0
1 79 ARG QD 81 no 95.0 100.0 0.359 0.359 0.000 5 4 no 0.000 0 0
1 80 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 CYS QB 52 no 90.0 100.0 0.012 0.012 0.000 7 5 no 0.000 0 0
1 82 GLU QG 95 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 83 LEU QB 26 no 100.0 100.0 0.169 0.169 0.000 10 5 no 0.000 0 0
1 83 LEU QD 8 no 100.0 100.0 6.833 6.833 0.000 16 7 no 0.000 0 0
1 84 VAL QG 22 no 100.0 100.0 3.621 3.621 0.000 10 1 no 0.000 0 0
1 86 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 86 LEU QD 11 no 100.0 100.0 5.086 5.086 0.000 14 9 no 0.000 0 0
1 88 ASP QB 54 no 10.0 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 89 GLU QB 88 no 50.0 100.0 0.210 0.210 0.000 4 1 no 0.000 0 0
1 89 GLU QG 67 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 90 VAL QG 7 no 100.0 100.0 2.126 2.126 0.000 16 3 no 0.000 0 0
1 93 VAL QG 4 no 100.0 100.0 1.334 1.334 0.000 17 3 no 0.000 0 0
1 94 TYR QB 38 no 95.0 100.0 0.072 0.072 0.000 8 2 no 0.000 0 0
1 96 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 98 GLN QE 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 99 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 99 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ARG QB 84 no 35.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 2:03:35 PM GMT (wattos1)